COVID Moonshot Sprint 11A for optimizing 5-spiro compounds based on P1800_0A using reference compound VLA-UCB-50c39ae8-2 with Mpro dimer and charged Cys145:His41 catalytic dyad
| Rank | Compound | SMILES | ΔG / kcal mol-1 | pIC50 | |
|---|---|---|---|---|---|
| 1 | EDJ-MED-468565e0-2 |
|
c1cc2cncc(c2cc1OCCN3CCOCC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −13.9 ± 0.7 | 10.1 ± 0.5 |
| 2 | LUO-POS-8484f2d3-1 |
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −13.3 ± 0.6 | 9.7 ± 0.5 |
| 3 | EDJ-MED-9f4ac58c-3 |
|
CS(=O)(=O)Nc1ccc2c(c1)cncc2N3CCC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −12.6 ± 0.5 | 9.2 ± 0.4 |
| 4 | EDJ-MED-9f4ac58c-7 |
|
COC1(CC1)CS(=O)(=O)N2CC3(CCN(C3=O)c4cncc5c4ccc(c5)NS(=O)(=O)C)c6cc(ccc6C2=O)Cl | −12.6 ± 0.4 | 9.2 ± 0.3 |
| 5 | MAT-POS-be048f2c-7 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)C(=O)c6ccnn6C7CC7 | −12.3 ± 0.1 | 9.0 ± 0.1 |
| 6 | EDJ-MED-9f4ac58c-6 |
|
COC1(CC1)CS(=O)(=O)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −12.3 ± 0.4 | 8.9 ± 0.3 |
| 7 | VLA-UNK-61877630-9 |
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)c5cc(ccc5CN(C4C(F)(F)F)S(=O)(=O)CC6(CC6)C#N)Cl | −12.2 ± 0.4 | 8.9 ± 0.3 |
| 8 | EDJ-MED-9f4ac58c-5 |
|
COC1(CC1)CS(=O)(=O)N2CC3(CCN(C3=O)c4cncc5c4ccc(c5)Cl)c6cc(ccc6C2=O)Cl | −12.2 ± 0.3 | 8.9 ± 0.2 |
| 9 | MAT-POS-38eb6498-1 |
|
CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −12.0 ± 0.6 | 8.7 ± 0.5 |
| 10 | EDJ-MED-cc48ee33-3 |
|
Cn1c(ccn1)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −11.9 ± 0.1 | 8.70 ± 0.08 |
| 11 | EDJ-MED-9f4ac58c-8 |
|
COC1(CC1)CS(=O)(=O)N2CC3(CCN(C3=O)c4cncc5c4ccc(c5)S(=O)(=O)C)c6cc(ccc6C2=O)Cl | −11.9 ± 0.5 | 8.6 ± 0.3 |
| 12 | EDJ-MED-a12e3a20-2 |
|
CNC(=O)CN1CC2(c3cc(ccc3C1=O)Cl)C(=O)CN(C2=O)c4cncc5c4cccc5 | −11.8 ± 0.1 | 8.62 ± 0.09 |
| 13 | MAT-POS-853c0ffa-11 |
|
CC(C)(c1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O | −11.7 ± 0.4 | 8.6 ± 0.3 |
| 14 | EDJ-MED-9f4ac58c-2 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −11.7 ± 0.4 | 8.5 ± 0.3 |
| 15 | EDJ-MED-7d88f880-3 |
|
CS(=N)(=O)c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −11.6 ± 0.5 | 8.5 ± 0.4 |
| 16 | MAT-POS-be048f2c-5 |
|
CCn1c(ccn1)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −11.6 ± 0.2 | 8.5 ± 0.1 |
| 17 | DAR-DIA-0f7b7cd9-9 |
|
c1ccc2c(c1)cncc2N3CC(=O)C4(C3=O)CCOc5c4cc(cc5)Cl | −11.57 ± 0.08 | 8.43 ± 0.06 |
| 18 | MAT-POS-be048f2c-8 |
|
CCCn1c(ccn1)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −11.5 ± 0.2 | 8.4 ± 0.1 |
| 19 | EDJ-MED-9f4ac58c-1 |
|
c1cc2c(cc1Cl)cncc2N3CCC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −11.5 ± 0.3 | 8.4 ± 0.3 |
| 20 | MAT-POS-853c0ffa-10 |
|
CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC | −11.5 ± 0.5 | 8.4 ± 0.3 |
| 21 | MAT-POS-be048f2c-6 |
|
CC(C)n1c(ccn1)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −11.3 ± 0.3 | 8.2 ± 0.2 |
| 22 | PET-UNK-6af7266d-3 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nncs6 | −11.3 ± 0.1 | 8.23 ± 0.08 |
| 23 | EDJ-MED-a12e3a20-1 |
|
c1ccc2c(c1)cncc2N3CC(=O)C4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −11.3 ± 0.4 | 8.2 ± 0.3 |
| 24 | MAT-POS-40ad851a-4 |
|
CN(C)CCCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −11.2 ± 0.7 | 8.2 ± 0.5 |
| 25 | EDJ-MED-cc48ee33-7 |
|
Cn1c(ccn1)CN2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −11.2 ± 0.2 | 8.2 ± 0.1 |
| 26 | EDJ-MED-b6c6ee2b-5 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)OCCN(C)C)c5cc(ccc5C1=O)Cl | −11.2 ± 0.3 | 8.1 ± 0.2 |
| 27 | PET-UNK-6af7266d-1 |
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nncs6 | −11.1 ± 0.1 | 8.11 ± 0.07 |
| 28 | EDJ-MED-cc48ee33-5 |
|
Cc1cc(n(n1)C)C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −11.1 ± 0.2 | 8.1 ± 0.1 |
| 29 | MAT-POS-853c0ffa-19 |
|
CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCCN(C)C)Cl | −11.1 ± 0.4 | 8.1 ± 0.3 |
| 30 | EDJ-MED-7e491f08-1 |
|
c1ccc2c(c1)cncc2N3CC([C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)(F)F | −11.1 ± 0.5 | 8.1 ± 0.3 |
| 31 | MAT-POS-38eb6498-4 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)OCCN(C)C)c5cc(ccc5C1=O)Cl | −11.0 ± 0.3 | 8.0 ± 0.2 |
| 32 | MAT-POS-853c0ffa-9 |
|
CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −11.0 ± 0.7 | 8.0 ± 0.5 |
| 33 | ALP-POS-ecbed2ba-5 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 | −11.0 ± 1.0 | 8.0 ± 0.7 |
| 34 | PET-UNK-aa57768f-7 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 | −11.0 ± 0.1 | 7.98 ± 0.08 |
| 35 | MAT-POS-38eb6498-2 |
|
CNC(=O)c1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −10.9 ± 0.4 | 8.0 ± 0.3 |
| 36 | EDJ-MED-159244ea-1 |
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)CCOc5c4cc(cc5)Cl | −10.87 ± 0.06 | 7.92 ± 0.05 |
| 37 | EDJ-MED-dfa1d800-2 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CCOCC6)c7cc(ccc7C2=O)Cl | −10.9 ± 0.3 | 7.9 ± 0.2 |
| 38 | MAT-POS-983b399a-1 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl | −10.81 ± 0.06 | 7.88 ± 0.04 |
| 39 | EDJ-MED-5cd3920d-4 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)C(F)F)c6cc(ccc6C2=O)Cl | −10.8 ± 0.2 | 7.9 ± 0.1 |
| 40 | EDJ-MED-ee81482e-5 |
|
c1cc2cncc(c2cc1CN3CC4(C3)COC4)N5CCC6(C5=O)CN(Cc7c6cc(cc7)Cl)S(=O)(=O)CC8(CC8)C#N | −10.8 ± 0.5 | 7.8 ± 0.4 |
| 41 | MAT-POS-50a80394-6 |
|
CC(C)C1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 | −10.8 ± 0.2 | 7.8 ± 0.2 |
| 42 | ALP-POS-477dc5b7-4 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl | −10.75 ± 0.07 | 7.83 ± 0.05 |
| 43 | EDJ-MED-468565e0-5 |
|
c1cc2cncc(c2cc1OCCN3CC(C3)(F)F)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −10.7 ± 0.5 | 7.8 ± 0.4 |
| 44 | PET-UNK-aa57768f-1 |
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 | −10.7 ± 0.1 | 7.81 ± 0.07 |
| 45 | MAT-POS-853c0ffa-12 |
|
CC(C)(c1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC)O | −10.7 ± 0.4 | 7.8 ± 0.3 |
| 46 | MAT-POS-40ad851a-1 |
|
CN1CCCC1COc2ccc3cncc(c3c2)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −10.7 ± 0.6 | 7.8 ± 0.5 |
| 47 | DAR-DIA-0f7b7cd9-8 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)C(=O)S3 | −10.67 ± 0.09 | 7.78 ± 0.06 |
| 48 | VLA-UCB-29506327-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)NC3=O | −10.67 ± 0.06 | 7.77 ± 0.05 |
| 49 | PET-UNK-14142a25-10 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −10.7 ± 0.1 | 7.76 ± 0.09 |
| 50 | LUO-POS-9931618f-1 |
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −10.7 ± 0.1 | 7.76 ± 0.09 |
| 51 | EDG-MED-b1ef7fe3-2 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)F)c5cc(ccc5C1=O)Cl | −10.7 ± 0.1 | 7.76 ± 0.08 |
| 52 | LUO-POS-8484f2d3-2 |
|
CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −10.6 ± 0.6 | 7.8 ± 0.4 |
| 53 | PET-UNK-aa57768f-9 |
|
C#CCN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −10.64 ± 0.10 | 7.75 ± 0.07 |
| 54 | EDJ-MED-7e491f08-2 |
|
CNC(=O)C1(CC1)N2C[C@]3(c4cc(ccc4C2=O)Cl)C(=O)N(CC3(F)F)c5cncc6c5cccc6 | −10.6 ± 0.2 | 7.7 ± 0.1 |
| 55 | EDJ-MED-8bb691af-8 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −10.6 ± 0.1 | 7.73 ± 0.08 |
| 56 | EDJ-MED-ee81482e-1 |
|
c1cc2cncc(c2cc1OC3CNC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −10.6 ± 0.4 | 7.7 ± 0.3 |
| 57 | PET-UNK-6af7266d-2 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nncs6 | −10.6 ± 0.1 | 7.71 ± 0.09 |
| 58 | EDJ-MED-dfa1d800-5 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CC(C6)(F)F)c7cc(ccc7C2=O)Cl | −10.6 ± 0.2 | 7.7 ± 0.2 |
| 59 | VLA-UNK-61877630-3 |
|
CNC(=O)CN1C([C@@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)(F)F | −10.6 ± 0.2 | 7.7 ± 0.1 |
| 60 | EDJ-MED-fd8ed875-3 |
|
CNC(=O)CN1CC2(C=CN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −10.55 ± 0.10 | 7.68 ± 0.07 |
| 61 | EDJ-MED-468565e0-1 |
|
c1cc2cncc(c2cc1OCCN3CCCC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −10.5 ± 0.6 | 7.7 ± 0.4 |
| 62 | VLA-UNK-cf7facf1-1 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@]4(CCOc5c4cc(cc5)Cl)NC3=O | −10.54 ± 0.06 | 7.68 ± 0.05 |
| 63 | PET-UNK-14142a25-1 |
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −10.5 ± 0.1 | 7.67 ± 0.09 |
| 64 | MAT-POS-50a80394-5 |
|
CCC1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 | −10.5 ± 0.2 | 7.7 ± 0.1 |
| 65 | EDJ-MED-5cd3920d-3 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)OC(F)F)c6cc(ccc6C2=O)Cl | −10.5 ± 0.2 | 7.7 ± 0.1 |
| 66 | MAT-POS-40ad851a-5 |
|
c1cc2cncc(c2cc1OCCCN3CCCC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −10.5 ± 0.5 | 7.7 ± 0.4 |
| 67 | LUO-POS-8c3e556a-1 |
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl | −10.5 ± 0.1 | 7.67 ± 0.09 |
| 68 | ALP-POS-ecbed2ba-20 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 | −10.5 ± 0.7 | 7.7 ± 0.5 |
| 69 | ALP-POS-ecbed2ba-18 |
|
CCN(C)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −10.5 ± 0.2 | 7.7 ± 0.2 |
| 70 | EDJ-MED-dfa1d800-1 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CCCC6)c7cc(ccc7C2=O)Cl | −10.5 ± 0.3 | 7.6 ± 0.2 |
| 71 | VLA-UCB-34f3ed0c-11 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O | −10.46 ± 0.07 | 7.62 ± 0.05 |
| 72 | EDG-MED-b1ef7fe3-3 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3ccc(c4)F)c5cc(ccc5C1=O)Cl | −10.5 ± 0.1 | 7.62 ± 0.08 |
| 73 | EDJ-MED-dfa1d800-4 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CCC(CC6)(F)F)c7cc(ccc7C2=O)Cl | −10.5 ± 0.3 | 7.6 ± 0.2 |
| 74 | ALP-POS-ecbed2ba-10 |
|
COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −10.5 ± 0.4 | 7.6 ± 0.3 |
| 75 | EDJ-MED-98c0a822-3 |
|
CNC(=O)C1(CCC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −10.5 ± 0.2 | 7.6 ± 0.1 |
| 76 | EDJ-MED-cc48ee33-4 |
|
Cc1cnn(c1C(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl)C | −10.5 ± 0.2 | 7.6 ± 0.2 |
| 77 | DAR-DIA-6be260fc-5 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCNc5c4cc(cc5)Cl | −10.41 ± 0.10 | 7.58 ± 0.07 |
| 78 | LUO-POS-9931618f-2 |
|
CNC(=O)CN1C[C@@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −10.4 ± 0.1 | 7.57 ± 0.08 |
| 79 | PET-UNK-94036022-2 |
|
C#CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3[C@]4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −10.4 ± 0.3 | 7.6 ± 0.2 |
| 80 | EDJ-MED-b6c6ee2b-6 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)F)c5cc(ccc5C1=O)Cl | −10.4 ± 0.1 | 7.56 ± 0.09 |
| 81 | PET-UNK-6af7266d-4 |
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nncs6 | −10.3 ± 0.1 | 7.52 ± 0.09 |
| 82 | VLA-UNK-61877630-7 |
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)CN(Cc5c4cc(cc5F)Cl)S(=O)(=O)CC6(CC6)C#N | −10.3 ± 0.4 | 7.5 ± 0.3 |
| 83 | EDJ-MED-8bb691af-6 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −10.3 ± 0.4 | 7.5 ± 0.3 |
| 84 | EDJ-MED-ee81482e-3 |
|
CN(C)CC(COc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O | −10.2 ± 0.6 | 7.4 ± 0.4 |
| 85 | EDJ-MED-fed7ac0b-1 |
|
CNC(=O)CN1CC2(CNN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −10.1 ± 0.1 | 7.39 ± 0.09 |
| 86 | EDJ-MED-b6c6ee2b-3 |
|
COc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −10.1 ± 0.3 | 7.4 ± 0.3 |
| 87 | LUO-POS-8c3e556a-2 |
|
CNC(=O)CN1C[C@@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl | −10.1 ± 0.1 | 7.38 ± 0.10 |
| 88 | 12_-111-3e02a1cd-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 | −10.1 ± 0.1 | 7.37 ± 0.08 |
| 89 | EDJ-MED-d4864bdc-4 |
|
CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl | −10.1 ± 0.3 | 7.4 ± 0.2 |
| 90 | MAT-POS-e48723dc-1 |
|
CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −10.1 ± 0.1 | 7.4 ± 0.1 |
| 91 | EDJ-MED-976a33d5-1 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −10.1 ± 0.1 | 7.3 ± 0.1 |
| 92 | EDJ-MED-b6c6ee2b-7 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)F)c6cc(ccc6C2=O)Cl | −10.1 ± 0.1 | 7.3 ± 0.1 |
| 93 | EDJ-MED-fed7ac0b-2 |
|
CNC(=O)C1(CC1)N2CC3(CNN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −10.0 ± 0.1 | 7.32 ± 0.10 |
| 94 | EDJ-MED-ee81482e-4 |
|
c1cc2cncc(c2cc1OC3CCNCC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −10.0 ± 0.5 | 7.3 ± 0.4 |
| 95 | ALP-POS-ecbed2ba-6 |
|
COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −10.0 ± 0.3 | 7.3 ± 0.2 |
| 96 | ALP-POS-ecbed2ba-13 |
|
CC(C)(CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N | −10.0 ± 0.3 | 7.3 ± 0.2 |
| 97 | MIK-ENA-794411b8-1 |
|
CNC(=O)CN1C[C@@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −10.0 ± 0.1 | 7.26 ± 0.10 |
| 98 | VLA-UNK-f702bf1c-8 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCc6nc[nH]n6 | −9.9 ± 0.2 | 7.2 ± 0.1 |
| 99 | EDJ-MED-7d88f880-1 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3ccc(c4)S(=N)(=O)C)c5cc(ccc5C1=O)Cl | −9.9 ± 0.1 | 7.2 ± 0.1 |
| 100 | MAT-POS-853c0ffa-1 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3c(ccc4)Cl)c5cc(ccc5C1=O)Cl | −9.9 ± 0.2 | 7.2 ± 0.1 |
| 101 | ALP-POS-ecbed2ba-21 |
|
CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −9.9 ± 0.2 | 7.2 ± 0.2 |
| 102 | MIK-ENA-37e0b697-1 |
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −9.9 ± 0.1 | 7.2 ± 0.1 |
| 103 | MAT-POS-1d5ab790-3 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3c(ccc4)Cl)c5cc(ccc5C1=O)Cl | −9.9 ± 0.2 | 7.2 ± 0.1 |
| 104 | EDJ-MED-b6c6ee2b-4 |
|
c1cc2cncc(c2cc1Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −9.9 ± 0.4 | 7.2 ± 0.3 |
| 105 | BEN-BAS-c2bc0d80-3 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)CN3 | −9.85 ± 0.06 | 7.18 ± 0.04 |
| 106 | PET-UNK-77d5678a-6 |
|
COC(=O)CN1CC2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −9.83 ± 0.09 | 7.16 ± 0.07 |
| 107 | MAT-POS-853c0ffa-20 |
|
CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)C(C)(C)O)Cl | −9.8 ± 0.3 | 7.1 ± 0.3 |
| 108 | MAT-POS-50a80394-4 |
|
CC1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5 | −9.8 ± 0.2 | 7.1 ± 0.2 |
| 109 | PET-UNK-77d5678a-5 |
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 | −9.8 ± 0.1 | 7.13 ± 0.08 |
| 110 | ALP-POS-ecbed2ba-4 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −9.8 ± 0.4 | 7.1 ± 0.3 |
| 111 | MAT-POS-50a80394-2 |
|
CCC1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 | −9.8 ± 0.6 | 7.1 ± 0.4 |
| 112 | MAT-POS-853c0ffa-16 |
|
COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl | −9.7 ± 0.3 | 7.1 ± 0.2 |
| 113 | PET-UNK-aa57768f-2 |
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC#N | −9.74 ± 0.08 | 7.09 ± 0.06 |
| 114 | MAT-POS-e48723dc-2 |
|
CNC(=O)C1(CC1)N2C[C@@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −9.7 ± 0.2 | 7.1 ± 0.1 |
| 115 | MAT-POS-40ad851a-3 |
|
CCN(CC)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −9.7 ± 0.6 | 7.1 ± 0.4 |
| 116 | VLA-UNK-61877630-10 |
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F | −9.7 ± 0.3 | 7.1 ± 0.3 |
| 117 | VLA-UNK-f702bf1c-1 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCc6cc[nH]n6 | −9.7 ± 0.2 | 7.1 ± 0.1 |
| 118 | EDJ-MED-98c0a822-4 |
|
CNC(=O)C1(COC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −9.7 ± 0.2 | 7.1 ± 0.1 |
| 119 | ALP-POS-ecbed2ba-16 |
|
CN(CCC#N)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −9.7 ± 0.7 | 7.1 ± 0.5 |
| 120 | MAT-POS-ec6d90b7-1 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)OC3=O | −9.63 ± 0.05 | 7.01 ± 0.04 |
| 121 | EDJ-MED-9f4ac58c-4 |
|
CS(=O)(=O)c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −9.6 ± 0.7 | 7.0 ± 0.5 |
| 122 | BEN-BAS-c2bc0d80-7 |
|
CN1C(=O)N(C(=O)C12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5 | −9.62 ± 0.08 | 7.01 ± 0.06 |
| 123 | MAT-POS-90505e2b-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)OC3=O | −9.62 ± 0.05 | 7.00 ± 0.04 |
| 124 | EDG-MED-b1ef7fe3-4 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3ccc(c4)Cl)c5cc(ccc5C1=O)Cl | −9.6 ± 0.2 | 7.0 ± 0.1 |
| 125 | MAT-POS-96396902-1 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)Cc6nncs6 | −9.6 ± 0.1 | 7.0 ± 0.1 |
| 126 | PET-UNK-7e9559de-1 |
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)Cc6nncs6 | −9.6 ± 0.2 | 7.0 ± 0.1 |
| 127 | VLA-UNK-3a43cd95-1 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)F)Cl)NC3=O | −9.52 ± 0.07 | 6.93 ± 0.05 |
| 128 | PET-UNK-94036022-13 |
|
C=C1C(=O)C2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 | −9.5 ± 0.4 | 6.9 ± 0.3 |
| 129 | EDJ-MED-976a33d5-2 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4ccc(c5)S(=O)(=O)C)c6cc(ccc6C2=O)Cl | −9.5 ± 0.2 | 6.9 ± 0.1 |
| 130 | MIK-ENA-5d9157e9-2 |
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −9.4 ± 0.4 | 6.9 ± 0.3 |
| 131 | LUO-POS-b5068a05-2 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N=C3NC#N | −9.4 ± 0.3 | 6.9 ± 0.2 |
| 132 | PET-UNK-94036022-9 |
|
C#CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −9.4 ± 0.3 | 6.9 ± 0.2 |
| 133 | VLA-UCB-34f3ed0c-14 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CCCCC6 | −9.4 ± 0.2 | 6.8 ± 0.1 |
| 134 | VLA-UNK-61877630-6 |
|
CNC(=O)CN1C([C@@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl)C(F)F | −9.4 ± 0.2 | 6.8 ± 0.1 |
| 135 | MAT-POS-ec6d90b7-2 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@]4(CCOc5c4cc(cc5)Cl)OC3=O | −9.39 ± 0.05 | 6.84 ± 0.04 |
| 136 | MAT-POS-576f7758-2 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −9.4 ± 0.1 | 6.8 ± 0.1 |
| 137 | EDJ-MED-5cd3920d-2 |
|
c1cc2cncc(c2cc1C(F)F)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −9.3 ± 0.4 | 6.8 ± 0.3 |
| 138 | PET-UNK-77d5678a-2 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)Cc6nnco6 | −9.3 ± 0.1 | 6.80 ± 0.08 |
| 139 | EDJ-MED-5cd3920d-5 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)F | −9.3 ± 0.4 | 6.8 ± 0.3 |
| 140 | EDJ-MED-7d88f880-2 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4ccc(c5)S(=N)(=O)C)c6cc(ccc6C2=O)Cl | −9.3 ± 0.2 | 6.8 ± 0.2 |
| 141 | MAT-POS-c2d406ed-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)NC3=O | −9.3 ± 0.3 | 6.7 ± 0.2 |
| 142 | MAT-POS-853c0ffa-14 |
|
COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl | −9.3 ± 0.4 | 6.7 ± 0.3 |
| 143 | ALP-POS-ecbed2ba-19 |
|
CN(CCO)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −9.2 ± 0.3 | 6.7 ± 0.2 |
| 144 | MAT-POS-1d5ab790-1 |
|
c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −9.2 ± 0.4 | 6.7 ± 0.3 |
| 145 | MAT-POS-1d5ab790-2 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl | −9.2 ± 0.2 | 6.7 ± 0.2 |
| 146 | VLA-UNK-61877630-8 |
|
c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)CN(Cc5c4cc(c(c5)F)Cl)S(=O)(=O)CC6(CC6)C#N | −9.2 ± 0.4 | 6.7 ± 0.3 |
| 147 | VLA-UNK-f702bf1c-6 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CCCCC6 | −9.2 ± 0.1 | 6.7 ± 0.1 |
| 148 | MAT-POS-38eb6498-3 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl | −9.1 ± 0.4 | 6.6 ± 0.3 |
| 149 | EDJ-MED-7587a9ee-3 |
|
CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −9.1 ± 0.2 | 6.6 ± 0.1 |
| 150 | MAT-POS-94643566-1 |
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl | −9.08 ± 0.04 | 6.61 ± 0.03 |
| 151 | VLA-UCB-05e51b3f-5 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CCOc5c4cc(cc5)Cl | −9.07 ± 0.04 | 6.61 ± 0.03 |
| 152 | VLA-UCB-50c39ae8-2 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl | −9.07 ± 0.04 | 6.61 ± 0.03 |
| 153 | BEN-BAS-c2bc0d80-6 |
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CCOc5c4cc(cc5)Cl | −9.07 ± 0.04 | 6.61 ± 0.03 |
| 154 | EDJ-MED-ede5c6cb-2 |
|
c1cc2c(cc1NS(=O)(=O)C3CC3)cncc2N4CCC5(C4=O)CCS(=O)(=O)c6c5cc(cc6)Cl | −9.1 ± 0.2 | 6.6 ± 0.1 |
| 155 | ALP-POS-4483ae88-2 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl | −9.1 ± 0.2 | 6.6 ± 0.2 |
| 156 | PET-UNK-94036022-10 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl | −9.0 ± 0.3 | 6.6 ± 0.2 |
| 157 | 12_-111-3e02a1cd-2 |
|
COC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −9.0 ± 0.1 | 6.57 ± 0.08 |
| 158 | MAT-POS-853c0ffa-22 |
|
CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl | −9.0 ± 0.3 | 6.5 ± 0.2 |
| 159 | VLA-UNK-61877630-5 |
|
CNC(=O)CN1C[C@@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(c(cc5C1=O)F)Cl | −9.0 ± 0.1 | 6.54 ± 0.09 |
| 160 | MAT-POS-853c0ffa-15 |
|
CS(=O)(=O)c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −9.0 ± 0.5 | 6.5 ± 0.3 |
| 161 | EDJ-MED-b6c6ee2b-1 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl | −8.9 ± 0.4 | 6.5 ± 0.3 |
| 162 | ALP-POS-ecbed2ba-3 |
|
CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −8.9 ± 0.3 | 6.5 ± 0.2 |
| 163 | MAT-POS-c2d406ed-3 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)NC3=S | −8.9 ± 0.3 | 6.5 ± 0.2 |
| 164 | PET-UNK-7e9559de-4 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)Cc6nncs6 | −8.9 ± 0.2 | 6.5 ± 0.1 |
| 165 | EDJ-MED-fed7ac0b-3 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CN3)CN(C(=O)c5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −8.9 ± 0.7 | 6.5 ± 0.5 |
| 166 | VLA-UNK-f2612802-3 |
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(cc(c5S1(=O)=O)F)Cl | −8.9 ± 0.2 | 6.5 ± 0.2 |
| 167 | LUO-POS-868e8996-7 |
|
CNC(=O)CN1C[C@@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −8.9 ± 0.1 | 6.47 ± 0.08 |
| 168 | VLA-UNK-f702bf1c-4 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CC(=O)NC6 | −8.9 ± 0.2 | 6.5 ± 0.1 |
| 169 | EDJ-MED-fd8ed875-6 |
|
CNC(=O)C1(CC1)N2CC3(c4cc(ccc4C2=O)Cl)C(=CN(C3=O)c5cncc6c5cccc6)F | −8.9 ± 0.2 | 6.4 ± 0.2 |
| 170 | EDJ-MED-468565e0-3 |
|
c1cc2cncc(c2cc1OCCN3CCS(=O)(=O)CC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −8.8 ± 0.6 | 6.4 ± 0.4 |
| 171 | MAT-POS-853c0ffa-21 |
|
CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl | −8.8 ± 0.3 | 6.4 ± 0.2 |
| 172 | ALP-POS-ecbed2ba-9 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N | −8.8 ± 0.4 | 6.4 ± 0.3 |
| 173 | PET-UNK-94036022-6 |
|
C=C1C(=O)[C@]2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 | −8.8 ± 0.4 | 6.4 ± 0.3 |
| 174 | MAT-POS-1bed62cf-2 |
|
CNC(=O)CN1CC2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −8.8 ± 0.1 | 6.42 ± 0.08 |
| 175 | PET-UNK-77d5678a-3 |
|
COC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −8.8 ± 0.1 | 6.42 ± 0.07 |
| 176 | ALP-POS-ecbed2ba-2 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCS(=O)(=O)CC6)C#N | −8.8 ± 0.3 | 6.4 ± 0.2 |
| 177 | EDJ-MED-98c0a822-2 |
|
CNC(=O)C1(COC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl | −8.8 ± 0.3 | 6.4 ± 0.2 |
| 178 | MAT-POS-853c0ffa-7 |
|
COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl | −8.8 ± 0.4 | 6.4 ± 0.3 |
| 179 | EDJ-MED-ede5c6cb-1 |
|
CS(=O)(=O)Nc1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl | −8.7 ± 0.2 | 6.4 ± 0.1 |
| 180 | MAT-POS-853c0ffa-8 |
|
COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl | −8.7 ± 0.3 | 6.4 ± 0.2 |
| 181 | JOH-MSK-ccc6e4c0-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(c(c5)Cl)Cl)S(=O)(=O)CC6(CC6)C#N)NC3=O | −8.7 ± 0.2 | 6.4 ± 0.2 |
| 182 | VLA-UNK-61877630-4 |
|
CNC(=O)CN1C[C@@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(cc(c5C1=O)F)Cl | −8.7 ± 0.1 | 6.36 ± 0.09 |
| 183 | PET-UNK-94036022-14 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl | −8.7 ± 0.2 | 6.4 ± 0.1 |
| 184 | BRU-THA-73c97d88-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCOc5c4cc(cc5)Cl)C=N3 | −8.71 ± 0.06 | 6.35 ± 0.05 |
| 185 | VLA-UNK-3a43cd95-3 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(c(c5)F)Cl | −8.70 ± 0.09 | 6.33 ± 0.06 |
| 186 | PET-UNK-94036022-3 |
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl | −8.7 ± 0.2 | 6.3 ± 0.2 |
| 187 | VLA-UCB-34f3ed0c-15 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CN6CCNCC6 | −8.7 ± 0.4 | 6.3 ± 0.3 |
| 188 | BRU-THA-55eab31a-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CCNc5c4cc(cc5)Cl)C=N3 | −8.68 ± 0.08 | 6.32 ± 0.06 |
| 189 | MAT-POS-c2d406ed-2 |
|
CN1C(=O)N(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 | −8.7 ± 0.3 | 6.3 ± 0.2 |
| 190 | MAT-POS-2e8b2191-8 |
|
CN1C(=O)N(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)C)c4cncc5c4cccc5 | −8.6 ± 0.1 | 6.29 ± 0.10 |
| 191 | VLA-UNK-f702bf1c-5 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CC6CCC(=O)NC6 | −8.6 ± 0.2 | 6.3 ± 0.1 |
| 192 | ALP-POS-ecbed2ba-11 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N | −8.6 ± 0.7 | 6.3 ± 0.5 |
| 193 | EDJ-MED-fed7ac0b-4 |
|
CNC(=O)CN1CC2(C=NN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −8.6 ± 0.1 | 6.25 ± 0.08 |
| 194 | VLA-UNK-f702bf1c-2 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)Cc6cc[nH]n6 | −8.6 ± 0.2 | 6.2 ± 0.1 |
| 195 | EDJ-MED-cc48ee33-2 |
|
Cn1c(ccn1)C(=O)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −8.5 ± 0.2 | 6.2 ± 0.1 |
| 196 | EDJ-MED-f9b78f78-4 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl | −8.5 ± 0.1 | 6.22 ± 0.09 |
| 197 | EDJ-MED-7587a9ee-1 |
|
CN1C(=O)N(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)C)c4cncc5c4cccc5 | −8.5 ± 0.1 | 6.21 ± 0.08 |
| 198 | LUO-POS-d1147590-1 |
|
CN1CCC(CC1)Oc2ccc3cncc(c3c2)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −8.5 ± 0.8 | 6.2 ± 0.6 |
| 199 | MAT-POS-b4d6b7fc-7 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4ccc(c5)NS(=O)(=O)C)Cl | −8.5 ± 0.3 | 6.2 ± 0.2 |
| 200 | VLA-UNK-56836b69-2 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)Cl)Cl)NC3=O | −8.44 ± 0.09 | 6.15 ± 0.06 |
| 201 | PET-UNK-94036022-4 |
|
C#CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3[C@]4(C2)CC(=O)N(C4=O)c5cncc6c5cccc6)Cl | −8.4 ± 0.3 | 6.1 ± 0.2 |
| 202 | MAT-POS-853c0ffa-17 |
|
CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl | −8.4 ± 0.3 | 6.1 ± 0.2 |
| 203 | MAT-POS-b4d6b7fc-6 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl | −8.4 ± 0.2 | 6.1 ± 0.2 |
| 204 | EDJ-MED-fd8ed875-5 |
|
CNC(=O)CN1CC2(c3cc(ccc3C1=O)Cl)C(=CN(C2=O)c4cncc5c4cccc5)F | −8.3 ± 0.3 | 6.1 ± 0.2 |
| 205 | LUO-POS-868e8996-9 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −8.3 ± 0.4 | 6.1 ± 0.3 |
| 206 | PET-UNK-aa57768f-3 |
|
C#CCN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −8.3 ± 0.1 | 6.0 ± 0.1 |
| 207 | ALP-POS-4483ae88-1 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl | −8.3 ± 0.1 | 6.02 ± 0.08 |
| 208 | PET-UNK-94036022-5 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl | −8.2 ± 0.3 | 6.0 ± 0.2 |
| 209 | MAT-POS-50a80394-1 |
|
CC1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 | −8.2 ± 0.4 | 6.0 ± 0.3 |
| 210 | EDJ-MED-5cd3920d-1 |
|
c1cc2cncc(c2cc1OC(F)F)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −8.2 ± 0.4 | 6.0 ± 0.3 |
| 211 | MAT-POS-853c0ffa-5 |
|
c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −8.2 ± 0.5 | 6.0 ± 0.3 |
| 212 | EDJ-MED-dfa1d800-3 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CCS(=O)(=O)CC6)c7cc(ccc7C2=O)Cl | −8.2 ± 0.3 | 6.0 ± 0.2 |
| 213 | VLA-UNK-f702bf1c-3 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)Cc6nc[nH]n6 | −8.2 ± 0.2 | 5.9 ± 0.1 |
| 214 | LUO-POS-ed2cfb03-2 |
|
CNS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −8.1 ± 0.4 | 5.9 ± 0.3 |
| 215 | JOH-MSK-1f2dff76-2 |
|
CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl | −8.1 ± 0.3 | 5.9 ± 0.2 |
| 216 | EDJ-MED-94fddcec-7 |
|
CS(=O)(=O)Nc1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl | −8.1 ± 0.2 | 5.9 ± 0.1 |
| 217 | MAT-POS-69786b79-1 |
|
CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −8.1 ± 0.2 | 5.9 ± 0.1 |
| 218 | MAT-POS-576f7758-1 |
|
CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −8.1 ± 0.2 | 5.9 ± 0.1 |
| 219 | LUO-POS-868e8996-8 |
|
CNC(=O)CN1C[C@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −8.1 ± 0.1 | 5.89 ± 0.08 |
| 220 | MAT-POS-853c0ffa-13 |
|
c1cc2cncc(c2cc1F)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −8.1 ± 0.4 | 5.9 ± 0.3 |
| 221 | VLA-UNK-f702bf1c-7 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCN6CCNCC6 | −8.1 ± 0.2 | 5.9 ± 0.2 |
| 222 | MIK-ENA-5d9157e9-1 |
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −8.1 ± 0.4 | 5.9 ± 0.3 |
| 223 | EDG-MED-b1ef7fe3-1 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl | −8.0 ± 0.2 | 5.8 ± 0.2 |
| 224 | PET-UNK-94036022-11 |
|
C#CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CC(=O)N(C4=O)c5cncc6c5cccc6)Cl | −8.0 ± 0.3 | 5.8 ± 0.2 |
| 225 | PET-UNK-aa57768f-8 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(C(=O)c5c4cc(cc5)Cl)CC#N | −8.0 ± 0.2 | 5.8 ± 0.1 |
| 226 | EDJ-MED-94fddcec-4 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl | −8.0 ± 0.1 | 5.80 ± 0.09 |
| 227 | MAT-POS-c2d406ed-4 |
|
CN1C(=S)N(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 | −7.9 ± 0.3 | 5.8 ± 0.2 |
| 228 | MAT-POS-983b399a-2 |
|
c1ccc2c(c1)cncc2N3CCC4(C3)CCOc5c4cc(cc5)Cl | −7.89 ± 0.09 | 5.75 ± 0.06 |
| 229 | EDJ-MED-159244ea-2 |
|
c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl | −7.86 ± 0.09 | 5.73 ± 0.07 |
| 230 | MAT-POS-1bed62cf-3 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl | −7.8 ± 0.3 | 5.7 ± 0.2 |
| 231 | EDJ-MED-a6bab6fb-1 |
|
Cc1cccc2c1c(cnc2)N3CCC4(C3)CCOc5c4cc(cc5)Cl | −7.79 ± 0.09 | 5.68 ± 0.07 |
| 232 | VLA-UNK-56836b69-5 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CC(=O)Nc5c4cc(c(c5)Cl)Cl)NC3=O | −7.8 ± 0.1 | 5.66 ± 0.08 |
| 233 | EDJ-MED-98c0a822-1 |
|
CNC(=O)C1(CCC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl | −7.8 ± 0.6 | 5.7 ± 0.4 |
| 234 | PET-UNK-94036022-7 |
|
CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl | −7.7 ± 0.3 | 5.6 ± 0.2 |
| 235 | VLA-UNK-56836b69-3 |
|
CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(c(c3)Cl)Cl)c4cncc5c4cccc5 | −7.74 ± 0.08 | 5.64 ± 0.06 |
| 236 | VLA-UNK-f2612802-2 |
|
CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(c(cc5S1(=O)=O)F)Cl | −7.7 ± 0.2 | 5.6 ± 0.2 |
| 237 | MAT-POS-50a80394-3 |
|
CC(C)C1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 | −7.7 ± 0.4 | 5.6 ± 0.3 |
| 238 | ALP-POS-ecbed2ba-15 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCCC6)C#N | −7.7 ± 0.4 | 5.6 ± 0.3 |
| 239 | MAT-POS-38eb6498-5 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)C(=O)NC)Cl | −7.6 ± 0.2 | 5.6 ± 0.2 |
| 240 | MAT-POS-c7726e07-6 |
|
CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −7.6 ± 0.2 | 5.6 ± 0.1 |
| 241 | MAT-POS-40ad851a-2 |
|
CCN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −7.6 ± 0.8 | 5.5 ± 0.6 |
| 242 | MAT-POS-38eb6498-6 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cc(cc4)C(=O)NC)c5cc(ccc5C1=O)Cl | −7.6 ± 0.2 | 5.5 ± 0.2 |
| 243 | LUO-POS-868e8996-12 |
|
CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −7.6 ± 0.2 | 5.5 ± 0.1 |
| 244 | MAT-POS-69786b79-2 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NC6CC6 | −7.6 ± 0.2 | 5.5 ± 0.2 |
| 245 | ALP-POS-afe0272e-2 |
|
CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(c(cc5C1=O)Cl)Cl | −7.6 ± 0.2 | 5.5 ± 0.1 |
| 246 | MAT-POS-1bed62cf-1 |
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −7.6 ± 0.4 | 5.5 ± 0.3 |
| 247 | EDJ-MED-d7486dd1-1 |
|
Cc1cc(cc2c1c(cnc2)N3CCC4(C3)CCOc5c4cc(cc5)Cl)S(=O)(=O)C | −7.6 ± 0.1 | 5.5 ± 0.1 |
| 248 | ALP-POS-ecbed2ba-7 |
|
CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −7.6 ± 0.2 | 5.5 ± 0.2 |
| 249 | EDJ-MED-94fddcec-5 |
|
CS(=O)(=O)c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl | −7.5 ± 0.2 | 5.5 ± 0.1 |
| 250 | MAT-POS-c7726e07-5 |
|
CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −7.5 ± 0.2 | 5.5 ± 0.1 |
| 251 | MAT-POS-983b399a-3 |
|
c1ccc2c(c1)cncc2N3CC4(CCOc5c4cc(cc5)Cl)CC3=O | −7.47 ± 0.06 | 5.44 ± 0.04 |
| 252 | PET-UNK-94036022-12 |
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl | −7.5 ± 0.3 | 5.4 ± 0.2 |
| 253 | EDJ-MED-8bb691af-7 |
|
CNC(=O)CN1CC2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −7.4 ± 0.1 | 5.42 ± 0.10 |
| 254 | EDJ-MED-ee81482e-2 |
|
CN1CC(C1)Oc2ccc3cncc(c3c2)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N | −7.4 ± 0.5 | 5.4 ± 0.4 |
| 255 | EDJ-MED-8bb691af-4 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −7.4 ± 0.2 | 5.4 ± 0.1 |
| 256 | MAT-POS-69786b79-3 |
|
CC1(CC1)NC(=O)CN2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −7.4 ± 0.3 | 5.4 ± 0.2 |
| 257 | LUO-POS-868e8996-10 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −7.2 ± 0.4 | 5.3 ± 0.3 |
| 258 | ALP-POS-ecbed2ba-14 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC#N | −7.2 ± 0.2 | 5.3 ± 0.1 |
| 259 | LUO-POS-868e8996-11 |
|
CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −7.2 ± 0.2 | 5.3 ± 0.1 |
| 260 | VLA-MRT-a639d434-2 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CN(Cc5c4cc(cc5)Cl)CC(=O)N)NC3=O | −7.2 ± 0.2 | 5.3 ± 0.2 |
| 261 | ALP-POS-ecbed2ba-12 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6 | −7.2 ± 0.2 | 5.2 ± 0.2 |
| 262 | PET-UNK-77d5678a-4 |
|
c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CN(Cc5c4cc(cc5)Cl)Cc6nncs6 | −7.2 ± 0.2 | 5.2 ± 0.1 |
| 263 | EDJ-MED-94fddcec-6 |
|
CN(c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl)S(=O)(=O)C | −7.1 ± 0.2 | 5.2 ± 0.2 |
| 264 | EDJ-MED-e78d5f1a-1 |
|
c1cc2cncc(c2c(c1)Cl)N3CCC4(C3)CCOc5c4cc(cc5)Cl | −7.1 ± 0.1 | 5.19 ± 0.09 |
| 265 | LUO-POS-b4dec3be-1 |
|
CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl | −7.1 ± 0.2 | 5.2 ± 0.1 |
| 266 | MAT-POS-69786b79-4 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NC6(CC6)C#N | −7.1 ± 0.3 | 5.2 ± 0.2 |
| 267 | VLA-UNK-f2612802-1 |
|
CNC(=O)CN1C([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl)C(F)(F)F | −7.0 ± 0.4 | 5.1 ± 0.3 |
| 268 | LUO-POS-eaf50f21-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N=C3N | −7.0 ± 0.4 | 5.1 ± 0.3 |
| 269 | ALP-POS-ecbed2ba-8 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N | −7.0 ± 0.6 | 5.1 ± 0.4 |
| 270 | ALP-POS-ecbed2ba-17 |
|
CN(CC#N)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl | −7.0 ± 0.7 | 5.1 ± 0.5 |
| 271 | VLA-MRT-a639d434-1 |
|
CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl | −7.0 ± 0.2 | 5.1 ± 0.1 |
| 272 | PET-UNK-77d5678a-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)Cc6nncs6 | −7.0 ± 0.2 | 5.1 ± 0.1 |
| 273 | MAT-POS-853c0ffa-18 |
|
CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl | −6.9 ± 0.3 | 5.0 ± 0.2 |
| 274 | MAT-POS-b4d6b7fc-5 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl | −6.8 ± 0.2 | 4.9 ± 0.1 |
| 275 | EDJ-MED-5cd3920d-6 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F | −6.8 ± 0.5 | 4.9 ± 0.3 |
| 276 | VLA-MRT-8c78ee15-3 |
|
CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl | −6.8 ± 0.2 | 4.9 ± 0.2 |
| 277 | VLA-MRT-8c78ee15-4 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@]4(CN(Cc5c4cc(cc5)Cl)CC(=O)N)NC3=O | −6.8 ± 0.2 | 4.9 ± 0.1 |
| 278 | JOH-MSK-b735e33c-1 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(c(c5)Cl)Cl)N(C3=O)CC6CCC(=O)NC6 | −6.6 ± 0.2 | 4.8 ± 0.1 |
| 279 | ALP-POS-afe0272e-1 |
|
CNC(=O)CN1Cc2cc(c(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)Cl | −6.6 ± 0.2 | 4.8 ± 0.2 |
| 280 | EDJ-MED-d4864bdc-3 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl | −6.6 ± 0.2 | 4.8 ± 0.2 |
| 281 | MAT-POS-50a80394-7 |
|
CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C | −6.6 ± 0.3 | 4.8 ± 0.2 |
| 282 | JOH-MSK-1f2dff76-1 |
|
CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl | −6.5 ± 0.3 | 4.7 ± 0.2 |
| 283 | JOH-MSK-51c67e7d-1 |
|
CN1Cc2ccc(cc2[C@@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl | −6.3 ± 0.1 | 4.62 ± 0.08 |
| 284 | MAT-POS-50a80394-8 |
|
CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C | −6.3 ± 0.6 | 4.6 ± 0.5 |
| 285 | LUO-POS-ed2cfb03-1 |
|
CN1CCN(CC1)S(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −6.3 ± 0.9 | 4.6 ± 0.7 |
| 286 | ALP-POS-41e2080f-1 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl | −6.3 ± 0.2 | 4.6 ± 0.2 |
| 287 | JOH-MSK-51c67e7d-2 |
|
CN1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl | −6.3 ± 0.2 | 4.6 ± 0.1 |
| 288 | VLA-MRT-8c78ee15-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CNCc5c4cc(cc5)Cl)NC3=O | −6.3 ± 0.2 | 4.6 ± 0.1 |
| 289 | EDJ-MED-f3cfbbb5-1 |
|
Cc1cccc2c1c(cnc2)N3CCC4(C3)COCc5c4cc(cc5)Cl | −6.24 ± 0.08 | 4.54 ± 0.06 |
| 290 | VLA-MRT-a639d434-3 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CNCc5c4cc(cc5)Cl)NC3=O | −6.1 ± 0.2 | 4.4 ± 0.1 |
| 291 | ALP-POS-ecbed2ba-22 |
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N | −6.0 ± 0.5 | 4.3 ± 0.3 |
| 292 | JOH-MSK-949975c8-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N(C3=O)CC7CCC(=O)NC7 | −5.9 ± 0.3 | 4.3 ± 0.2 |
| 293 | EDG-MED-00af8776-1 |
|
c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −5.9 ± 0.4 | 4.3 ± 0.3 |
| 294 | VLA-MRT-8c78ee15-2 |
|
c1ccc2c(c1)cncc2N3C(=O)[C@]4(CNCc5c4cc(cc5)Cl)NC3=O | −5.8 ± 0.2 | 4.2 ± 0.1 |
| 295 | ALP-POS-ecbed2ba-1 |
|
CC1(CS(=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl | −5.8 ± 0.5 | 4.2 ± 0.4 |
| 296 | LUO-POS-eaf50f21-5 |
|
CCNC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 | −5.7 ± 0.4 | 4.1 ± 0.3 |
| 297 | LUO-POS-eaf50f21-3 |
|
CC(=O)NC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 | −5.4 ± 0.5 | 4.0 ± 0.4 |
| 298 | EDJ-MED-159244ea-3 |
|
c1ccc2c(c1)cncc2N3C[C@@]4(CCOc5c4cc(cc5)Cl)CC3=O | −5.44 ± 0.09 | 3.96 ± 0.07 |
| 299 | JOH-MSK-cef8a2bc-1 |
|
c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(c(c5)Cl)Cl)S(=O)(=O)CC6(CC6)C#N)N(C3=O)CC7CCC(=O)NC7 | −5.4 ± 0.3 | 3.9 ± 0.2 |
| 300 | JOH-MSK-1f2dff76-4 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CNCc5c4cc(cc5)Cl | −5.3 ± 0.1 | 3.9 ± 0.1 |
| 301 | EDJ-MED-fd8ed875-4 |
|
CNC(=O)C1(CC1)N2CC3(C=CN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl | −5.2 ± 0.3 | 3.8 ± 0.2 |
| 302 | JOH-MSK-1f2dff76-3 |
|
c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CNCc5c4cc(cc5)Cl | −5.1 ± 0.1 | 3.7 ± 0.1 |
| 303 | MAT-POS-853c0ffa-6 |
|
c1cc2c(cc1Cl)C3(CCN(C3=O)c4cncc5c4c(cc(c5)F)Cl)CN(C2)S(=O)(=O)CC6(CC6)C#N | −5.0 ± 0.4 | 3.7 ± 0.3 |
| 304 | EDJ-MED-b6c6ee2b-2 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OC)Cl | −5.0 ± 0.3 | 3.6 ± 0.2 |
| 305 | EDJ-MED-8bb691af-9 |
|
CNC(=O)CN1CC2(CC(=O)N(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl | −4.9 ± 0.1 | 3.55 ± 0.10 |
| 306 | EDG-MED-b6bce001-2 |
|
CC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 | −4.9 ± 0.3 | 3.5 ± 0.2 |
| 307 | EDJ-MED-fd8ed875-1 |
|
CNC(=O)CN1CC2(c3cc(ccc3C1=O)Cl)C(=O)N(C=N2)c4cncc5c4cccc5 | −4.8 ± 0.1 | 3.53 ± 0.09 |
| 308 | LUO-POS-b4dec3be-2 |
|
CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl | −4.6 ± 0.3 | 3.4 ± 0.2 |
| 309 | EDJ-MED-976a33d5-3 |
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl | −4.6 ± 0.5 | 3.3 ± 0.4 |
| 310 | EDJ-MED-8bb691af-2 |
|
c1ccc2c(c1)cncc2N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −4.2 ± 0.4 | 3.0 ± 0.3 |
| 311 | EDJ-MED-8bb691af-3 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3)c4cncc5c4cccc5)Cl | −4.0 ± 0.3 | 2.9 ± 0.2 |
| 312 | EDG-MED-b6bce001-1 |
|
c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −3.9 ± 0.7 | 2.9 ± 0.5 |
| 313 | LUO-POS-eaf50f21-2 |
|
CNC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 | −3.1 ± 0.7 | 2.3 ± 0.5 |
| 314 | EDJ-MED-8bb691af-1 |
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3)c4cncc5c4cccc5)Cl | −3.1 ± 0.2 | 2.3 ± 0.2 |
| 315 | EDJ-MED-3656d29d-1 |
|
Cc1cccc2c1c(cnc2)N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)CC(=O)NC | −3.1 ± 0.2 | 2.2 ± 0.2 |
| 316 | EDJ-MED-fd8ed875-2 |
|
CNC(=O)C1(CC1)N2CC3(c4cc(ccc4C2=O)Cl)C(=O)N(C=N3)c5cncc6c5cccc6 | −2.9 ± 0.3 | 2.1 ± 0.2 |
| 317 | EDG-MED-0c930815-1 |
|
c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −2.7 ± 0.5 | 2.0 ± 0.4 |
| 318 | EDJ-MED-8bb691af-5 |
|
c1ccc2c(c1)cncc2N3CC4(CC3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N | −2.6 ± 0.5 | 1.9 ± 0.4 |
| 319 | LUO-POS-eaf50f21-4 |
|
CN(C)C1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 | −2.2 ± 0.4 | 1.6 ± 0.3 |
| 320 | LUO-POS-b5068a05-1 |
|
CN(C)NC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 | 0.5 ± 0.2 | −0.4 ± 0.1 |