| Rank |
Compound |
SMILES |
ΔG / kcal M-1 |
pIC50 |
| 1301 |
EN300-31387_2
|
|
CS(=O)(=O)CCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.3
± 0.2
|
3.9
± 0.2
|
| 1302 |
EN300-12929_2
|
|
Cc1cc(no1)OCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.3
± 0.2
|
3.9
± 0.1
|
| 1303 |
EN300-74706_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CN5CCC(CC5)C(=O)N |
−5.3
± 0.5
|
3.8
± 0.4
|
| 1304 |
JOH-UNI-f51e3bbc-2
|
|
COc1c2ccccc2c(cn1)NC(=O)C3CCOc4c3cc(cc4)Cl |
−5.3
± 0.1
|
3.84
± 0.08
|
| 1305 |
EN300-171215_2
|
|
CC1CS(=O)(=O)CCN1C(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−5.2
± 0.2
|
3.8
± 0.2
|
| 1306 |
EN300-227055_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CC5CC(=O)NC5=O |
−5.2
± 0.2
|
3.8
± 0.2
|
| 1307 |
EN300-31210_2
|
|
CC(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)NS(=O)(=O)C |
−5.2
± 0.4
|
3.8
± 0.3
|
| 1308 |
EN300-30572_2
|
|
CS(=O)(=O)NCCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−5.1
± 0.5
|
3.7
± 0.4
|
| 1309 |
EN300-33657_2
|
|
CC(=O)N(C)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.9
± 0.2
|
3.6
± 0.1
|
| 1310 |
EN300-30397_2
|
|
CC(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)n5cncn5 |
−4.9
± 0.1
|
3.58
± 0.09
|
| 1311 |
EN300-7456948_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cc5cccnn5 |
−4.9
± 0.2
|
3.6
± 0.1
|
| 1312 |
EN300-298552_2
|
|
COC(C1CCOC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.9
± 0.5
|
3.5
± 0.3
|
| 1313 |
VLA-UCB-34f3ed0c-3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C(=O)NCc5cc[nH]n5 |
−4.8
± 0.3
|
3.5
± 0.2
|
| 1314 |
EN300-863933_2
|
|
CC(C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)N(C)C(=O)C |
−4.7
± 0.2
|
3.4
± 0.1
|
| 1315 |
EN300-43047_2
|
|
CC(=O)NC(CC=C)C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.6
± 0.2
|
3.3
± 0.2
|
| 1316 |
EN300-6474064_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)N5CC(C5)c6[nH]nnn6 |
−4.6
± 0.4
|
3.3
± 0.3
|
| 1317 |
EN300-315453_2
|
|
Cc1cncn1CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.5
± 0.2
|
3.3
± 0.1
|
| 1318 |
EN300-36855_2
|
|
CN(CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)c5cnccn5 |
−4.5
± 0.2
|
3.3
± 0.1
|
| 1319 |
EN300-201553_2
|
|
Cn1cc(cn1)OCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.4
± 0.1
|
3.19
± 0.08
|
| 1320 |
EN300-705386_2
|
|
COC[C@@H]1C[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.3
± 0.1
|
3.13
± 0.09
|
| 1321 |
EN300-6739879_2
|
|
CC1CCN(C2C1CNC2=O)C(=O)CC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 |
−4.2
± 0.4
|
3.1
± 0.3
|
| 1322 |
EN300-132523_2
|
|
CN(CCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)S(=O)(=O)C |
−4.1
± 0.4
|
3.0
± 0.3
|
| 1323 |
EN300-223964_2
|
|
CC[C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)N(C)C |
−4.1
± 0.3
|
3.0
± 0.2
|
| 1324 |
EN300-207873_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CC5(CC5)O |
−4.1
± 0.1
|
3.0
± 0.1
|
| 1325 |
EN300-68889_2
|
|
CCNC(=O)CCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−4.1
± 0.2
|
3.0
± 0.1
|
| 1326 |
EN300-306047_2
|
|
Cn1cc(nn1)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−4.0
± 0.2
|
2.9
± 0.1
|
| 1327 |
EN300-152913_2
|
|
CN(C)c1nc(on1)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−3.9
± 0.2
|
2.8
± 0.2
|
| 1328 |
EN300-27268_2
|
|
Cc1nc(on1)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−3.8
± 0.2
|
2.8
± 0.1
|
| 1329 |
JOH-UNI-f51e3bbc-1
|
|
c1ccc2c(c1)c(c[nH]c2=O)NC(=O)C3CCOc4c3cc(cc4)Cl |
−3.8
± 0.2
|
2.8
± 0.1
|
| 1330 |
EN300-223491_2
|
|
Cn1cnn(c1=O)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−3.8
± 0.2
|
2.8
± 0.1
|
| 1331 |
JAG-UCB-706446eb-3
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCC(=O)O |
−3.5
± 0.2
|
2.5
± 0.2
|
| 1332 |
EN300-10402_2
|
|
CS(=O)(=O)N1CCCC1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−3.5
± 0.2
|
2.5
± 0.2
|
| 1333 |
EN300-51071_2
|
|
CC(C)(C)NS(=O)(=O)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
−3.3
± 0.4
|
2.4
± 0.3
|
| 1334 |
VLA-UCB-50c39ae8-4
|
|
CC(=O)N1CCN(CC1)CC(=O)N(c2cncc3c2cccc3)C(=O)[C@@H]4CCOc5c4cc(cc5)Cl |
−3.2
± 0.4
|
2.4
± 0.3
|
| 1335 |
EN300-1725538_2
|
|
Cn1cc(nc1)CC(C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−3.2
± 0.2
|
2.3
± 0.2
|
| 1336 |
EN300-259694_2
|
|
CCOC1(CCOC1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−3.0
± 0.2
|
2.2
± 0.2
|
| 1337 |
EN300-6498076_2
|
|
Cc1c(c(=O)ccn1CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−2.9
± 0.2
|
2.1
± 0.2
|
| 1338 |
EN300-24014_2
|
|
CS(=O)(=O)N1CCCCC1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−2.6
± 0.3
|
1.9
± 0.2
|
| 1339 |
EN300-65383_2
|
|
c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)CCn5cc[nH]c(=O)c5=O |
−2.5
± 0.2
|
1.8
± 0.2
|
| 1340 |
EN300-05841_2
|
|
CN(C1CCS(=O)(=O)C1)C(=O)COC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 |
−2.2
± 0.6
|
1.6
± 0.4
|
| 1341 |
EN300-6729572_2
|
|
CC(C1CC1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O |
−1.8
± 0.2
|
1.3
± 0.1
|
| 1342 |
EN300-128750_2
|
|
CC(=O)N(C)CCCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 |
7.1
± 0.3
|
−5.2
± 0.2
|