| Rank |
Compound |
SMILES |
ΔG / kcal M-1 |
pIC50 |
| 301 |
JOH-MSK-1f2dff76-3
|
|
c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CNCc5c4cc(cc5)Cl |
−5.3
± 0.1
|
3.9
± 0.1
|
| 302 |
EDJ-MED-976a33d5-3
|
|
CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl |
−5.2
± 0.6
|
3.8
± 0.4
|
| 303 |
EDJ-MED-8bb691af-3
|
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3)c4cncc5c4cccc5)Cl |
−4.3
± 0.3
|
3.1
± 0.2
|
| 304 |
LUO-POS-eaf50f21-1
|
|
c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N=C3N |
−3.9
± 0.4
|
2.8
± 0.3
|
| 305 |
EDG-MED-00af8776-1
|
|
c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.6
± 0.3
|
2.6
± 0.2
|
| 306 |
EDJ-MED-8bb691af-2
|
|
c1ccc2c(c1)cncc2N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−3.5
± 0.3
|
2.6
± 0.2
|
| 307 |
VLA-UNK-f2612802-1
|
|
CNC(=O)CN1C([C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5S1(=O)=O)Cl)C(F)(F)F |
−3.4
± 0.2
|
2.5
± 0.2
|
| 308 |
LUO-POS-eaf50f21-2
|
|
CNC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−3.4
± 0.5
|
2.5
± 0.4
|
| 309 |
LUO-POS-eaf50f21-5
|
|
CCNC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−3.2
± 0.4
|
2.3
± 0.3
|
| 310 |
EDJ-MED-8bb691af-1
|
|
CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3)c4cncc5c4cccc5)Cl |
−3.2
± 0.2
|
2.3
± 0.1
|
| 311 |
EDG-MED-b6bce001-2
|
|
CC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−3.0
± 0.3
|
2.2
± 0.2
|
| 312 |
EDJ-MED-3656d29d-1
|
|
Cc1cccc2c1c(cnc2)N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)CC(=O)NC |
−3.0
± 0.2
|
2.2
± 0.1
|
| 313 |
EDG-MED-b6bce001-1
|
|
c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.9
± 0.3
|
2.1
± 0.2
|
| 314 |
EDG-MED-0c930815-1
|
|
c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N |
−2.9
± 0.3
|
2.1
± 0.2
|
| 315 |
LUO-POS-eaf50f21-3
|
|
CC(=O)NC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−1.9
± 0.5
|
1.4
± 0.3
|
| 316 |
EDJ-MED-fd8ed875-1
|
|
CNC(=O)CN1CC2(c3cc(ccc3C1=O)Cl)C(=O)N(C=N2)c4cncc5c4cccc5 |
−1.8
± 0.1
|
1.29
± 0.10
|
| 317 |
EDJ-MED-fd8ed875-2
|
|
CNC(=O)C1(CC1)N2CC3(c4cc(ccc4C2=O)Cl)C(=O)N(C=N3)c5cncc6c5cccc6 |
−1.5
± 0.2
|
1.1
± 0.1
|
| 318 |
LUO-POS-eaf50f21-4
|
|
CN(C)C1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
−1.1
± 0.5
|
0.8
± 0.3
|
| 319 |
ALP-POS-ecbed2ba-2
|
|
c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCS(=O)(=O)CC6)C#N |
−0.5
± 0.6
|
0.4
± 0.5
|
| 320 |
LUO-POS-b5068a05-1
|
|
CN(C)NC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 |
10.2
± 0.5
|
−7.4
± 0.3
|