| Rank | Compound | SMILES | ΔG / kcal M-1 | pIC50 | |
|---|---|---|---|---|---|
| 101 | JAN-GHE-5a013bed-9 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncnc2 | −7.68 ± 0.08 | 5.59 ± 0.06 |
| 102 | JIN-POS-6dc588a4-11 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)F | −7.67 ± 0.06 | 5.59 ± 0.04 |
| 103 | VLA-UNK-411a133b-2 |
|
Cn1c(nnn1)NC(=O)Cc2cccc(c2)Cl | −7.7 ± 0.1 | 5.57 ± 0.08 |
| 104 | JAN-GHE-83b26c96-7 |
|
Cc1c(cncn1)NC(=O)C(c2cccc(c2)Cl)C(C)C | −7.62 ± 0.09 | 5.55 ± 0.06 |
| 105 | JOH-UNI-3fc3434e-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)C(=O)/C=C/C#N | −7.6 ± 0.1 | 5.5 ± 0.1 |
| 106 | MAK-UNK-f203cb68-12 |
|
Cc1cc(ncc1NC(=O)C(C)c2cccc(c2)Cl)c3ccncc3NC(=O)C | −7.6 ± 0.2 | 5.5 ± 0.1 |
| 107 | PET-UNK-158bee2a-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2ncns2 | −7.56 ± 0.09 | 5.51 ± 0.07 |
| 108 | EDG-MED-0da5ad92-14 |
|
Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl | −7.55 ± 0.09 | 5.50 ± 0.07 |
| 109 | MIC-UNK-7574fcc6-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(cc(c3)F)F | −7.54 ± 0.07 | 5.49 ± 0.05 |
| 110 | EDJ-MED-ee07cf00-13 |
|
Cc1nc2n(n1)C[C@@H](CC2)C(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 | −7.5 ± 0.1 | 5.49 ± 0.10 |
| 111 | PET-UNK-bbe8d7ff-1 |
|
Cc1ccncc1N(CC=O)C(=O)Cc2cccc(c2)Cl | −7.54 ± 0.09 | 5.49 ± 0.07 |
| 112 | JOH-UNI-ee5ed7c8-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)CC(F)(F)F | −7.5 ± 0.1 | 5.49 ± 0.09 |
| 113 | PET-UNK-f92d7c0c-9 |
|
CN([C@@H]1COCc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −7.5 ± 0.1 | 5.48 ± 0.10 |
| 114 | DAR-DIA-076fb6ea-13 |
|
Cc1ccncc1N(C(=O)Cc2cccc(c2)Cl)C(=O)/C=C/CN(C)C | −7.5 ± 0.2 | 5.5 ± 0.2 |
| 115 | PET-UNK-b1ef24dc-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cno3 | −7.52 ± 0.08 | 5.48 ± 0.06 |
| 116 | EDJ-MED-ee07cf00-18 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)CN4CCN(C4=O)C5CC5 | −7.51 ± 0.08 | 5.47 ± 0.06 |
| 117 | PET-UNK-f4e47ebd-2 |
|
COc1cc2cncc(c2cn1)NC(=O)Cc3cccc(c3)Cl | −7.51 ± 0.09 | 5.47 ± 0.06 |
| 118 | JAN-GHE-83b26c96-8 |
|
CCCC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C | −7.51 ± 0.06 | 5.47 ± 0.05 |
| 119 | MAK-UNK-c749d764-6 |
|
CC(CNCCCO)C(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 | −7.5 ± 0.2 | 5.5 ± 0.1 |
| 120 | JAN-GHE-f4ca5a00-16 |
|
c1cc(cc(c1)Cl)CC(=O)Nn2cnnc2C3CC3 | −7.5 ± 0.1 | 5.45 ± 0.08 |
| 121 | MIC-UNK-b12b7f76-2 |
|
c1cc(cc(c1)Cl)CC(=O)NC23CC4CC(C2)CN(C4)C3 | −7.5 ± 0.1 | 5.45 ± 0.09 |
| 122 | NAU-LAT-a5c7d7cb-12 |
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl | −7.47 ± 0.08 | 5.44 ± 0.06 |
| 123 | ADA-UCB-6c2cb422-1 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl | −7.46 ± 0.01 | 5.43 ± 0.01 |
| 124 | JIN-POS-6dc588a4-13 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3F | −7.46 ± 0.02 | 5.43 ± 0.02 |
| 125 | ALP-POS-90e38439-3 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2 | −7.5 ± 0.1 | 5.43 ± 0.09 |
| 126 | MAK-UNK-ffc90da7-8 |
|
CC(C)OCCCc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl | −7.44 ± 0.09 | 5.42 ± 0.07 |
| 127 | VLA-UNK-9a7dc93f-7 |
|
COC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 | −7.44 ± 0.08 | 5.42 ± 0.06 |
| 128 | PET-UNK-a692de38-1 |
|
c1ccc2c(c1)cncc2N(C(=O)Cc3cccc(c3)Cl)NC#N | −7.4 ± 0.1 | 5.42 ± 0.08 |
| 129 | MIC-UNK-5a93dd5f-3 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)N4CCC5CCCCC5C4 | −7.44 ± 0.07 | 5.42 ± 0.05 |
| 130 | EDJ-MED-cf4b0d25-5 |
|
CN(C)C(=O)COCC(=O)NC(c1cccc(c1)Cl)C(=O)Nc2cncc3c2cccc3 | −7.43 ± 0.06 | 5.41 ± 0.04 |
| 131 | EDJ-MED-cf4b0d25-3 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)[C@@H]4CCCO4 | −7.43 ± 0.08 | 5.41 ± 0.06 |
| 132 | EDJ-MED-ee07cf00-12 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)COc4ccc(cc4)C(=O)N | −7.42 ± 0.06 | 5.41 ± 0.04 |
| 133 | PET-UNK-ac320b15-3 |
|
c1cc(cc(c1)Cl)[C@H](C(=O)Nc2cccnc2)NC(=O)[C@@H]3CC[C@@H](O3)C(=O)N4CCCC4 | −7.4 ± 0.2 | 5.4 ± 0.1 |
| 134 | TRY-UNI-9f475305-8 |
|
Cc1cc(no1)CN(C(=O)C(C)c2cccc(c2)Cl)C(=O)NC3CC3 | −7.4 ± 0.2 | 5.4 ± 0.1 |
| 135 | RUB-POS-1325a9ea-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2c(ccc3)F | −7.40 ± 0.07 | 5.39 ± 0.05 |
| 136 | JOH-UNI-abfda500-5 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(=O)N | −7.39 ± 0.09 | 5.39 ± 0.07 |
| 137 | JAN-GHE-83b26c96-23 |
|
Cc1ccncc1NC(=O)C(c2cccc(c2)Cl)(F)F | −7.37 ± 0.09 | 5.37 ± 0.06 |
| 138 | PET-UNK-b1ef24dc-4 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cns3 | −7.36 ± 0.08 | 5.36 ± 0.06 |
| 139 | PET-UNK-f92d7c0c-4 |
|
c1cc(cc(c1)Cl)CC(=O)N[C@@H]2CCOC2 | −7.3 ± 0.1 | 5.35 ± 0.09 |
| 140 | MAK-UNK-f203cb68-18 |
|
Cc1ccncc1NC(=O)C(C)(c2cccc(c2)Cl)C(=O)Nc3cnccc3C | −7.3 ± 0.2 | 5.3 ± 0.1 |
| 141 | RUB-POS-1325a9ea-9 |
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −7.3 ± 0.1 | 5.34 ± 0.07 |
| 142 | MIC-UNK-5a93dd5f-12 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)N4CCC(C4)N5CCCCC5 | −7.3 ± 0.1 | 5.34 ± 0.08 |
| 143 | JAN-GHE-5a013bed-3 |
|
c1ccc2c(c1)c(=O)n(cn2)NC(=O)Cc3cccc(c3)Cl | −7.32 ± 0.07 | 5.33 ± 0.05 |
| 144 | MAT-POS-d8472c4f-2 |
|
COC(=O)[C@H]1CC[C@H](O1)CNC(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −7.31 ± 0.09 | 5.33 ± 0.07 |
| 145 | VLA-UNK-4cf5aa07-1 |
|
c1ccc2c(c1)c(sn2)NC(=O)Cc3cccc(c3)Cl | −7.30 ± 0.08 | 5.32 ± 0.06 |
| 146 | RUB-POS-1325a9ea-12 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]nc3 | −7.29 ± 0.06 | 5.31 ± 0.04 |
| 147 | EDG-MED-0da5ad92-5 |
|
Cc1ccncc1NC(=O)C(CO)c2cccc(c2)Cl | −7.27 ± 0.08 | 5.30 ± 0.06 |
| 148 | NAU-LAT-e1818702-7 |
|
Cn1cnnc1NC(=O)Cc2cccc(c2)Cl | −7.3 ± 0.1 | 5.30 ± 0.08 |
| 149 | MIC-UNK-42806bd5-2 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2 | −7.3 ± 0.1 | 5.29 ± 0.09 |
| 150 | WIL-UNI-2e73223c-4 |
|
Cc1ccncc1OCCNC(=O)C(C)(C)c2cccc(c2)Cl | −7.3 ± 0.2 | 5.3 ± 0.1 |
| 151 | RAL-THA-2d450e86-21 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3C#N)Cl | −7.26 ± 0.06 | 5.29 ± 0.05 |
| 152 | JIN-POS-6dc588a4-18 |
|
COc1cccc2c1cncc2NC(=O)Cc3cccc(c3)Cl | −7.25 ± 0.09 | 5.28 ± 0.06 |
| 153 | BEN-DND-02317c5c-8 |
|
c1ccn2c(c1)nnc2NC(=O)Cc3cccc(c3)Cl | −7.25 ± 0.09 | 5.28 ± 0.07 |
| 154 | JOH-UNI-50ce7ec3-6 |
|
Cc1cc(ncc1N(C(=O)Cc2cccc(c2)Cl)S(=O)(=O)F)C(F)F | −7.2 ± 0.2 | 5.3 ± 0.2 |
| 155 | ALP-POS-ddb41b15-9 |
|
COc1cccc(c1)C(c2[nH]c3ccccc3n2)NC(=O)Cc4cccc(c4)Cl | −7.2 ± 0.2 | 5.3 ± 0.1 |
| 156 | MAT-POS-afd4d4fd-1 |
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 | −7.22 ± 0.05 | 5.26 ± 0.03 |
| 157 | MAK-UNK-6ca90168-23 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C#N | −7.21 ± 0.08 | 5.25 ± 0.06 |
| 158 | PET-UNK-8df914d1-3 |
|
Cc1cncc(c1C)NC(=O)Cc2cccc(c2)Cl | −7.21 ± 0.09 | 5.25 ± 0.06 |
| 159 | ALP-POS-8b8a49e1-5 |
|
c1cc(cc(c1)Cl)CC(=O)NC2CC(=O)NC2 | −7.2 ± 0.1 | 5.25 ± 0.08 |
| 160 | EDJ-MED-a364e151-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCCO3 | −7.20 ± 0.08 | 5.25 ± 0.06 |
| 161 | EDJ-MED-cf4b0d25-1 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)COCC(=O)N4CCCC4 | −7.20 ± 0.09 | 5.24 ± 0.06 |
| 162 | SAM-UNK-2684b532-5 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2C(F)F | −7.19 ± 0.09 | 5.24 ± 0.07 |
| 163 | RAL-THA-2d450e86-20 |
|
Cc1c(cccc1Cl)CC(=O)Nc2cncc3c2cccc3 | −7.18 ± 0.04 | 5.23 ± 0.03 |
| 164 | PET-UNK-1320d94d-21 |
|
CN(C)C(=O)[C@H]1CC[C@H](O1)C(=O)N(C)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −7.2 ± 0.2 | 5.2 ± 0.1 |
| 165 | PET-UNK-b1ef24dc-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2snc3 | −7.18 ± 0.08 | 5.23 ± 0.06 |
| 166 | EDJ-MED-c8e7a002-1 |
|
COc1ccc2c(c1)onc2NC(=O)Cc3cccc(c3)Cl | −7.2 ± 0.2 | 5.2 ± 0.1 |
| 167 | JIN-POS-6dc588a4-17 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cc3nccn3cn2 | −7.16 ± 0.08 | 5.21 ± 0.06 |
| 168 | MAT-POS-bb423b95-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccc3 | −7.14 ± 0.05 | 5.20 ± 0.03 |
| 169 | EDJ-MED-cf4b0d25-2 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5 | −7.13 ± 0.09 | 5.19 ± 0.07 |
| 170 | RUB-POS-1325a9ea-13 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cn[nH]3 | −7.12 ± 0.06 | 5.19 ± 0.05 |
| 171 | JOH-UNI-50ce7ec3-3 |
|
C=CS(=O)(=O)N(c1cnc(c2c1cccc2)C(F)F)C(=O)Cc3cccc(c3)Cl | −7.1 ± 0.2 | 5.2 ± 0.2 |
| 172 | PET-UNK-12d8d43f-2 |
|
COC(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl | −7.1 ± 0.1 | 5.18 ± 0.09 |
| 173 | BEN-DND-1e24cf73-3 |
|
Cc1ncc(n1c2ccccc2)NC(=O)Cc3cccc(c3)Cl | −7.1 ± 0.1 | 5.16 ± 0.09 |
| 174 | JIN-POS-6dc588a4-2 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2c3cccnc3on2 | −7.07 ± 0.09 | 5.15 ± 0.06 |
| 175 | EDJ-MED-6e43a462-13 |
|
CN(C)c1ccc2ncc(n2c1)NC(=O)Cc3cccc(c3)Cl | −7.1 ± 0.1 | 5.1 ± 0.1 |
| 176 | NAU-LAT-e1818702-8 |
|
c1ccc(cc1)n2cnnc2NC(=O)Cc3cccc(c3)Cl | −7.1 ± 0.1 | 5.14 ± 0.08 |
| 177 | MAT-POS-afd4d4fd-3 |
|
c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3Cl)Cl | −7.05 ± 0.05 | 5.14 ± 0.03 |
| 178 | EDJ-MED-ee07cf00-6 |
|
Cn1cc(cn1)C2=NOC(C2)C(=O)NC(c3cccc(c3)Cl)C(=O)Nc4cncc5c4cccc5 | −7.04 ± 0.05 | 5.13 ± 0.04 |
| 179 | RUB-POS-1325a9ea-17 |
|
c1ccc2c(c1)c(cnc2F)NC(=O)Cc3cccc(c3)Cl | −7.04 ± 0.03 | 5.13 ± 0.02 |
| 180 | PET-UNK-b1ef24dc-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2onc3 | −7.04 ± 0.06 | 5.13 ± 0.04 |
| 181 | TRY-UNI-2eddb1ff-5 |
|
Cc1ccncc1NC(=O)[C@H](C)c2cccc(c2)Cl | −7.0 ± 0.1 | 5.12 ± 0.07 |
| 182 | TRY-UNI-714a760b-15 |
|
Cc1c(cncc1NC(=O)C(C)c2cccc(c2)Cl)N | −7.03 ± 0.09 | 5.12 ± 0.07 |
| 183 | MAT-POS-bb423b95-1 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccnc3 | −7.02 ± 0.06 | 5.11 ± 0.04 |
| 184 | JOH-UNI-3fc3434e-1 |
|
C#CC(=O)c1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −7.0 ± 0.1 | 5.11 ± 0.09 |
| 185 | MIC-UNK-50cce87d-4 |
|
COc1cccc2c1c(cnc2)NC(=O)Cc3cccc(c3)Cl | −7.0 ± 0.1 | 5.11 ± 0.08 |
| 186 | NAU-LAT-e1818702-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2nncs2 | −7.01 ± 0.09 | 5.11 ± 0.07 |
| 187 | ROB-UNI-daaf9793-2 |
|
c1ccc2c(c1)C(CC(=O)N2)NC(=O)Cc3cccc(c3)Cl | −7.0 ± 0.1 | 5.10 ± 0.09 |
| 188 | JIN-POS-6dc588a4-10 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2nccn3 | −7.01 ± 0.06 | 5.10 ± 0.04 |
| 189 | MAK-UNK-f203cb68-3 |
|
Cc1ccncc1NC(=O)CC(c2cccc(c2)Cl)C(=O)Nc3cnccc3C | −7.0 ± 0.1 | 5.10 ± 0.08 |
| 190 | AGN-NEW-c7b24fe3-5 |
|
C#Cc1c(cccn1)NC(=O)Cc2cccc(c2)Cl | −7.00 ± 0.09 | 5.10 ± 0.07 |
| 191 | RUB-POS-1325a9ea-4 |
|
Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl | −6.99 ± 0.07 | 5.09 ± 0.05 |
| 192 | EDJ-MED-ee07cf00-10 |
|
c1ccc2c(c1)cncc2NC(=O)C(c3cccc(c3)Cl)NC(=O)Cn4cnc(n4)C(F)(F)F | −6.97 ± 0.06 | 5.08 ± 0.05 |
| 193 | TRY-UNI-714a760b-3 |
|
Cc1c(cncc1NC(=O)Cc2cccc(c2)Cl)N | −6.96 ± 0.06 | 5.07 ± 0.05 |
| 194 | MAT-POS-f7918075-8 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2[nH]cn3 | −6.95 ± 0.06 | 5.06 ± 0.05 |
| 195 | EDJ-MED-a364e151-3 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2OCO3 | −6.93 ± 0.08 | 5.05 ± 0.06 |
| 196 | MIC-UNK-d36ab305-4 |
|
CN(C)c1ccc(cc1)C(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 | −6.9 ± 0.1 | 5.05 ± 0.08 |
| 197 | SAM-UNK-2684b532-7 |
|
CC(c1cccc(c1)Cl)C(=O)Nc2cnccc2Cl | −6.93 ± 0.06 | 5.05 ± 0.05 |
| 198 | EDJ-MED-6e43a462-6 |
|
c1cc(cc(c1)Cl)CC(=O)Nc2cnc3n2cncc3 | −6.9 ± 0.1 | 5.04 ± 0.08 |
| 199 | MAK-UNK-f203cb68-1 |
|
Cc1ccncc1NC(=O)C(Cc2ccncc2NC(=O)C)c3cccc(c3)Cl | −6.9 ± 0.1 | 5.04 ± 0.10 |
| 200 | BAR-COM-0f94fc3d-38 |
|
CCC(c1cccc(c1)Cl)(C(=O)Nc2cnccc2C)O | −6.9 ± 0.1 | 5.04 ± 0.08 |