Compounds

Showing 301 through 380 of 408
Rank Compound SMILES ΔG / kcal M-1 pIC50
301 EDJ-MED-8bb691af-6 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.8 ± 0.8 4.9 ± 0.6
302 VLA-UNK-e334495f-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(c(c5)F)Cl)S(=O)(=O)CC6(CC6)C#N −6.7 ± 0.6 4.9 ± 0.5
303 EDJ-MED-40e596c8-1 molecule CNS(=O)(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6.7 ± 0.4 4.9 ± 0.3
304 ALP-POS-ecbed2ba-3 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.6 ± 0.9 4.8 ± 0.7
305 ALP-POS-477dc5b7-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCOc5c4cc(cc5)Cl −6.6 ± 0.3 4.8 ± 0.2
306 VLA-UNK-3a43cd95-3 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(c(c5)F)Cl −6.6 ± 0.2 4.8 ± 0.2
307 EDJ-MED-d4864bdc-3 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −6.6 ± 0.3 4.8 ± 0.3
308 VLA-UNK-f2612802-2 molecule CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(c(cc5S1(=O)=O)F)Cl −6.6 ± 0.5 4.8 ± 0.4
309 JOH-MSK-1f2dff76-4 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CNCc5c4cc(cc5)Cl −6.6 ± 0.4 4.8 ± 0.3
310 EDJ-MED-468565e0-5 molecule c1cc2cncc(c2cc1OCCN3CC(C3)(F)F)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −6.6 ± 1.0 4.8 ± 0.7
311 VLA-UCB-05e51b3f-5 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CCOc5c4cc(cc5)Cl −6.6 ± 0.1 4.78 ± 0.08
312 EDJ-MED-4138fde9-3 molecule CNCCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)C6(CC6)C(=O)NC −6.6 ± 0.4 4.8 ± 0.3
313 DAR-DIA-6be260fc-5 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCNc5c4cc(cc5)Cl −6.5 ± 0.3 4.7 ± 0.2
314 EDJ-MED-98c0a822-2 molecule CNC(=O)C1(COC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −6.4 ± 0.5 4.7 ± 0.4
315 EDJ-MED-accc2c4d-1 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CCC#N −6.4 ± 0.8 4.7 ± 0.6
316 MAT-POS-853c0ffa-6 molecule c1cc2c(cc1Cl)C3(CCN(C3=O)c4cncc5c4c(cc(c5)F)Cl)CN(C2)S(=O)(=O)CC6(CC6)C#N −6.4 ± 0.1 4.64 ± 0.10
317 LUO-POS-e1dab717-19 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)O −6.4 ± 0.3 4.6 ± 0.2
318 EDJ-MED-159244ea-1 molecule c1ccc2c(c1)cncc2N3CC[C@]4(C3=O)CCOc5c4cc(cc5)Cl −6.2 ± 0.3 4.5 ± 0.2
319 ALP-POS-ecbed2ba-20 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 −6 ± 1 4.5 ± 0.7
320 EDJ-MED-accc2c4d-3 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC#N −6.2 ± 0.7 4.5 ± 0.5
321 LUO-POS-868e8996-10 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.2 ± 0.1 4.51 ± 0.10
322 EDJ-MED-ede5c6cb-2 molecule c1cc2c(cc1NS(=O)(=O)C3CC3)cncc2N4CCC5(C4=O)CCS(=O)(=O)c6c5cc(cc6)Cl −6.2 ± 0.4 4.5 ± 0.3
323 EDJ-MED-7587a9ee-3 molecule CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6.2 ± 0.8 4.5 ± 0.5
324 ALP-POS-ecbed2ba-6 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.2 ± 0.7 4.5 ± 0.5
325 MIK-ENA-0547b12c-1 molecule CC[C@@H]1CN(C(=O)[C@@]12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 −6.2 ± 0.9 4.5 ± 0.6
326 VLA-UNK-5d8210f0-5 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1C(F)F)CCN(C3=O)c4cncc5c4cccc5)Cl −6.1 ± 0.4 4.4 ± 0.3
327 EDJ-MED-dfa1d800-2 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CCOCC6)c7cc(ccc7C2=O)Cl −6.1 ± 0.3 4.4 ± 0.2
328 LUO-POS-868e8996-7 molecule CNC(=O)CN1C[C@@]2(CC(=O)N(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −6.0 ± 0.1 4.34 ± 0.09
329 MAT-POS-50a80394-3 molecule CC(C)C1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 −5.9 ± 0.8 4.3 ± 0.6
330 ALP-POS-ecbed2ba-19 molecule CN(CCO)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6 ± 1 4.3 ± 0.8
331 MAT-POS-853c0ffa-14 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl −5.8 ± 0.9 4.3 ± 0.7
332 PET-UNK-94036022-9 molecule C#CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −5.8 ± 0.8 4.2 ± 0.6
333 JOH-MSK-1f2dff76-3 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CNCc5c4cc(cc5)Cl −5.7 ± 0.4 4.2 ± 0.3
334 EDJ-MED-5cd3920d-2 molecule c1cc2cncc(c2cc1C(F)F)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.7 ± 0.8 4.1 ± 0.6
335 EDJ-MED-468565e0-1 molecule c1cc2cncc(c2cc1OCCN3CCCC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −5.5 ± 0.8 4.0 ± 0.6
336 PET-UNK-94036022-10 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl −5.4 ± 0.8 4.0 ± 0.6
337 MIK-ENA-edcfce18-1 molecule CC[C@@H]1CN(C(=O)[C@]12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 −5.4 ± 0.5 4.0 ± 0.4
338 ALP-POS-ecbed2ba-5 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 −5.3 ± 0.9 3.9 ± 0.7
339 PET-UNK-94036022-12 molecule c1ccc2c(c1)cncc2N3C(=O)CC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl −5.3 ± 0.9 3.9 ± 0.7
340 EDJ-MED-dfa1d800-4 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cc(cc5)OCCN6CCC(CC6)(F)F)c7cc(ccc7C2=O)Cl −5.3 ± 0.4 3.8 ± 0.3
341 MIK-ENA-2c0ad173-1 molecule C[C@@H]1CN(C(=O)[C@@]12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 −5.2 ± 0.7 3.8 ± 0.5
342 EDJ-MED-f9b78f78-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl −5.1 ± 0.4 3.7 ± 0.3
343 MAT-POS-853c0ffa-21 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl −5.1 ± 0.8 3.7 ± 0.6
344 EDJ-MED-4138fde9-2 molecule c1cc2cncc(c2cc1OCCNCC(F)(F)F)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.1 ± 1.0 3.7 ± 0.7
345 ALP-POS-ecbed2ba-18 molecule CCN(C)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −5.1 ± 0.9 3.7 ± 0.7
346 EDJ-MED-3707c4bc-1 molecule CC(C)CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −5.0 ± 0.9 3.6 ± 0.7
347 MIC-UNK-c85ea37c-2 molecule CCC(=O)Nc1ccc(cc1)C2CN(C(=O)C23CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6cncc7c6cccc7 −5.0 ± 0.9 3.6 ± 0.6
348 LUO-POS-e1dab717-16 molecule CC1(CC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6)C −5.0 ± 1.0 3.6 ± 0.7
349 MAT-POS-40ad851a-1 molecule CN1CCCC1COc2ccc3cncc(c3c2)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −4.9 ± 0.7 3.6 ± 0.5
350 EDJ-MED-976a33d5-3 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −4.9 ± 0.9 3.6 ± 0.6
351 ALP-POS-ecbed2ba-17 molecule CN(CC#N)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.9 ± 0.8 3.6 ± 0.5
352 MIC-UNK-c85ea37c-3 molecule CN(C)c1ccc(cc1)C2CN(C(=O)C23CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)c6cncc7c6cccc7 −4.8 ± 0.7 3.5 ± 0.5
353 ALP-POS-ecbed2ba-11 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N −4.7 ± 0.9 3.4 ± 0.7
354 ALP-POS-ecbed2ba-10 molecule COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −4.6 ± 0.8 3.3 ± 0.6
355 ALP-POS-ecbed2ba-13 molecule CC(C)(CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N −4.4 ± 0.9 3.2 ± 0.7
356 EDJ-MED-3707c4bc-2 molecule CC(C)(C)CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.4 ± 0.7 3.2 ± 0.5
357 MIC-UNK-257d841f-1 molecule c1ccc2c(c1)cncc2N3CC(C4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)C7CC7 −4.3 ± 0.8 3.1 ± 0.6
358 EDJ-MED-ee81482e-4 molecule c1cc2cncc(c2cc1OC3CCNCC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −4 ± 1 3.1 ± 0.7
359 MIK-ENA-17e27e9c-1 molecule C[C@H]1CN(C(=O)[C@@]12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 −4.2 ± 0.6 3.1 ± 0.4
360 MAT-POS-50a80394-8 molecule CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C −4.0 ± 0.9 2.9 ± 0.7
361 LUO-POS-ed2cfb03-2 molecule CNS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.0 ± 0.8 2.9 ± 0.6
362 MAT-POS-50a80394-1 molecule CC1CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 −3.8 ± 0.6 2.8 ± 0.4
363 ALP-POS-ecbed2ba-21 molecule CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −3.7 ± 0.9 2.7 ± 0.6
364 MIK-ENA-8063e9dc-1 molecule CN(C)CCOc1ccc2cncc(c2c1)N3CC[C@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.7 ± 0.9 2.7 ± 0.6
365 EDJ-MED-4138fde9-7 molecule CN1CC(C1)(CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl)C#N −3.6 ± 0.8 2.7 ± 0.6
366 MAT-POS-40ad851a-4 molecule CN(C)CCCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.5 ± 0.9 2.5 ± 0.7
367 ALP-POS-ecbed2ba-22 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N −3.5 ± 0.8 2.5 ± 0.6
368 PET-UNK-94036022-6 molecule C=C1C(=O)[C@]2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −3 ± 1 2.5 ± 0.7
369 ALP-POS-ecbed2ba-9 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N −3 ± 1 2.4 ± 0.8
370 EDJ-MED-468565e0-2 molecule c1cc2cncc(c2cc1OCCN3CCOCC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −3.0 ± 0.6 2.2 ± 0.5
371 LUO-POS-d1147590-1 molecule CN1CCC(CC1)Oc2ccc3cncc(c3c2)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −2.9 ± 1.0 2.1 ± 0.7
372 LUO-POS-f7b1afe6-2 molecule CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C −3 ± 1 1.9 ± 0.8
373 MAT-POS-40ad851a-2 molecule CCN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −2.3 ± 0.7 1.6 ± 0.5
374 EDJ-MED-468565e0-3 molecule c1cc2cncc(c2cc1OCCN3CCS(=O)(=O)CC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −2.2 ± 0.7 1.6 ± 0.5
375 EDJ-MED-ee81482e-3 molecule CN(C)CC(COc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)O −2.0 ± 0.8 1.5 ± 0.6
376 MAT-POS-1a788f51-4 molecule CC(C)(C)NCCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −1.8 ± 1.0 1.3 ± 0.7
377 MAT-POS-40ad851a-5 molecule c1cc2cncc(c2cc1OCCCN3CCCC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −1.4 ± 0.7 1.0 ± 0.5
378 MAT-POS-40ad851a-3 molecule CCN(CC)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −1.0 ± 1.0 0.7 ± 0.7
379 PET-UNK-94036022-13 molecule C=C1C(=O)C2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 0.5 ± 0.9 −0.3 ± 0.7
380 EDJ-MED-468565e0-4 molecule c1cc2cncc(c2cc1OCCN3CCC(CC3)(F)F)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N 0.5 ± 0.5 −0.4 ± 0.4
Last updated 2022-02-18T13:58:17.931776+00:00
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