Compounds

Showing 201 through 285 of 290
Rank Compound SMILES ΔG / kcal M-1 pIC50
201 ALP-POS-ecbed2ba-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.0 ± 0.3 4.4 ± 0.2
202 DAR-DIA-0f7b7cd9-9 molecule c1ccc2c(c1)cncc2N3CC(=O)C4(C3=O)CCOc5c4cc(cc5)Cl −5.9 ± 0.2 4.3 ± 0.1
203 MAT-POS-38eb6498-2 molecule CNC(=O)c1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.9 ± 0.3 4.3 ± 0.2
204 MAT-POS-1d5ab790-1 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.9 ± 0.4 4.3 ± 0.3
205 EDJ-MED-ede5c6cb-2 molecule c1cc2c(cc1NS(=O)(=O)C3CC3)cncc2N4CCC5(C4=O)CCS(=O)(=O)c6c5cc(cc6)Cl −5.9 ± 0.2 4.3 ± 0.2
206 LUO-POS-8c3e556a-2 molecule CNC(=O)CN1C[C@@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl −5.9 ± 0.2 4.3 ± 0.1
207 EDJ-MED-94fddcec-7 molecule CS(=O)(=O)Nc1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −5.8 ± 0.2 4.3 ± 0.1
208 EDJ-MED-d4864bdc-4 molecule CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −5.8 ± 0.2 4.2 ± 0.2
209 ALP-POS-ecbed2ba-5 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 −5.8 ± 0.6 4.2 ± 0.4
210 PET-UNK-94036022-13 molecule C=C1C(=O)C2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −5.8 ± 0.4 4.2 ± 0.3
211 MAT-POS-576f7758-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −5.8 ± 0.2 4.2 ± 0.1
212 MAT-POS-38eb6498-3 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl −5.8 ± 0.4 4.2 ± 0.3
213 MAT-POS-853c0ffa-7 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl −5.7 ± 0.3 4.2 ± 0.2
214 EDJ-MED-a12e3a20-1 molecule c1ccc2c(c1)cncc2N3CC(=O)C4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.7 ± 0.4 4.2 ± 0.3
215 MAT-POS-853c0ffa-19 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)OCCN(C)C)Cl −5.6 ± 0.4 4.1 ± 0.3
216 MAT-POS-38eb6498-5 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)C(=O)NC)Cl −5.6 ± 0.2 4.1 ± 0.1
217 MAT-POS-853c0ffa-5 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.6 ± 0.3 4.0 ± 0.3
218 MAT-POS-38eb6498-1 molecule CN(C)CCOc1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.5 ± 0.8 4.0 ± 0.6
219 MAT-POS-b4d6b7fc-5 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −5.5 ± 0.2 4.0 ± 0.2
220 ALP-POS-4483ae88-1 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl −5.5 ± 0.1 4.0 ± 0.1
221 EDJ-MED-ede5c6cb-1 molecule CS(=O)(=O)Nc1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −5.4 ± 0.2 3.9 ± 0.1
222 EDJ-MED-b6c6ee2b-2 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OC)Cl −5.3 ± 0.2 3.9 ± 0.1
223 EDJ-MED-5cd3920d-6 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F −5.3 ± 0.3 3.9 ± 0.2
224 EDJ-MED-94fddcec-5 molecule CS(=O)(=O)c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −5.3 ± 0.2 3.8 ± 0.1
225 MAT-POS-853c0ffa-12 molecule CC(C)(c1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC)O −5.2 ± 0.4 3.8 ± 0.3
226 MAT-POS-853c0ffa-15 molecule CS(=O)(=O)c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.2 ± 0.4 3.8 ± 0.3
227 ALP-POS-afe0272e-1 molecule CNC(=O)CN1Cc2cc(c(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)Cl −5.2 ± 0.2 3.8 ± 0.2
228 LUO-POS-b4dec3be-2 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −5.2 ± 0.2 3.8 ± 0.1
229 PET-UNK-94036022-10 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl −5.2 ± 0.3 3.8 ± 0.3
230 ALP-POS-ecbed2ba-7 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −5.1 ± 0.2 3.8 ± 0.1
231 MAT-POS-69786b79-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NC6CC6 −5.1 ± 0.3 3.7 ± 0.2
232 MIK-ENA-5d9157e9-1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.1 ± 0.3 3.7 ± 0.2
233 EDJ-MED-d4864bdc-3 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −5.1 ± 0.1 3.74 ± 0.10
234 EDJ-MED-5cd3920d-5 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)F −5.1 ± 0.4 3.7 ± 0.3
235 ALP-POS-ecbed2ba-13 molecule CC(C)(CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N −5.0 ± 0.4 3.7 ± 0.3
236 MAT-POS-853c0ffa-17 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl −5.0 ± 0.2 3.7 ± 0.2
237 MAT-POS-853c0ffa-16 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl −5.0 ± 0.3 3.7 ± 0.2
238 MAT-POS-50a80394-7 molecule CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C −5.0 ± 0.2 3.6 ± 0.2
239 EDJ-MED-94fddcec-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −4.9 ± 0.2 3.6 ± 0.1
240 EDJ-MED-b6c6ee2b-1 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cc(cc5)OCCN(C)C)Cl −4.9 ± 0.3 3.6 ± 0.2
241 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 −4.9 ± 0.5 3.6 ± 0.3
242 MAT-POS-69786b79-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NC6(CC6)C#N −4.9 ± 0.3 3.5 ± 0.2
243 ALP-POS-ecbed2ba-14 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC#N −4.8 ± 0.2 3.5 ± 0.1
244 MAT-POS-50a80394-8 molecule CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C −4.8 ± 0.5 3.5 ± 0.3
245 EDJ-MED-8bb691af-4 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.8 ± 0.2 3.5 ± 0.1
246 EDJ-MED-d7486dd1-1 molecule Cc1cc(cc2c1c(cnc2)N3CCC4(C3)CCOc5c4cc(cc5)Cl)S(=O)(=O)C −4.69 ± 0.09 3.42 ± 0.06
247 EDJ-MED-98c0a822-2 molecule CNC(=O)C1(COC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −4.6 ± 0.2 3.4 ± 0.1
248 ALP-POS-ecbed2ba-11 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N −4.6 ± 0.6 3.4 ± 0.4
249 EDJ-MED-f9b78f78-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl −4.6 ± 0.2 3.3 ± 0.1
250 LUO-POS-b4dec3be-1 molecule CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −4.6 ± 0.2 3.3 ± 0.1
251 MAT-POS-c7726e07-5 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.5 ± 0.2 3.3 ± 0.1
252 LUO-POS-868e8996-11 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.5 ± 0.2 3.3 ± 0.2
253 EDJ-MED-98c0a822-1 molecule CNC(=O)C1(CCC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −4.5 ± 0.3 3.2 ± 0.3
254 LUO-POS-868e8996-12 molecule CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.4 ± 0.2 3.2 ± 0.2
255 MAT-POS-b4d6b7fc-6 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl −4.4 ± 0.2 3.2 ± 0.1
256 ALP-POS-41e2080f-1 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −4.4 ± 0.2 3.2 ± 0.1
257 MAT-POS-c7726e07-6 molecule CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −4.4 ± 0.2 3.2 ± 0.2
258 PET-UNK-94036022-6 molecule C=C1C(=O)[C@]2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −4.3 ± 0.3 3.1 ± 0.2
259 MAT-POS-1d5ab790-2 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl −4.3 ± 0.2 3.1 ± 0.2
260 EDJ-MED-8bb691af-7 molecule CNC(=O)CN1CC2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −4.25 ± 0.09 3.10 ± 0.06
261 EDJ-MED-a6bab6fb-1 molecule Cc1cccc2c1c(cnc2)N3CCC4(C3)CCOc5c4cc(cc5)Cl −4.17 ± 0.07 3.04 ± 0.05
262 MAT-POS-983b399a-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3)CCOc5c4cc(cc5)Cl −3.94 ± 0.07 2.87 ± 0.05
263 EDJ-MED-e78d5f1a-1 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3)CCOc5c4cc(cc5)Cl −3.80 ± 0.07 2.77 ± 0.05
264 MAT-POS-69786b79-3 molecule CC1(CC1)NC(=O)CN2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −3.8 ± 0.2 2.7 ± 0.1
265 EDJ-MED-8bb691af-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.8 ± 0.2 2.7 ± 0.1
266 EDJ-MED-159244ea-2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −3.73 ± 0.06 2.72 ± 0.04
267 PET-UNK-7e9559de-1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)Cc6nncs6 −3.7 ± 0.2 2.7 ± 0.1
268 EDJ-MED-f3cfbbb5-1 molecule Cc1cccc2c1c(cnc2)N3CCC4(C3)COCc5c4cc(cc5)Cl −3.65 ± 0.06 2.66 ± 0.04
269 ALP-POS-ecbed2ba-12 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6 −3.6 ± 0.2 2.6 ± 0.2
270 EDJ-MED-8bb691af-1 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3)c4cncc5c4cccc5)Cl −3.4 ± 0.1 2.46 ± 0.08
271 EDJ-MED-3656d29d-1 molecule Cc1cccc2c1c(cnc2)N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)CC(=O)NC −3.2 ± 0.1 2.34 ± 0.09
272 EDJ-MED-94fddcec-6 molecule CN(c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl)S(=O)(=O)C −3.1 ± 0.2 2.2 ± 0.1
273 EDG-MED-b6bce001-1 molecule c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −3.0 ± 0.4 2.2 ± 0.3
274 ALP-POS-ecbed2ba-8 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N −2.7 ± 0.7 2.0 ± 0.5
275 PET-UNK-94036022-7 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl −2.4 ± 0.2 1.7 ± 0.1
276 EDG-MED-00af8776-1 molecule c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −2.4 ± 0.2 1.7 ± 0.2
277 LUO-POS-eaf50f21-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N=C3N −1.6 ± 0.4 1.1 ± 0.3
278 EDJ-MED-fd8ed875-2 molecule CNC(=O)C1(CC1)N2CC3(c4cc(ccc4C2=O)Cl)C(=O)N(C=N3)c5cncc6c5cccc6 −1.5 ± 0.2 1.1 ± 0.1
279 EDJ-MED-976a33d5-3 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −1.3 ± 0.4 1.0 ± 0.3
280 EDG-MED-b6bce001-2 molecule CC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −1.2 ± 0.5 0.9 ± 0.4
281 EDG-MED-0c930815-1 molecule c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −1.1 ± 0.3 0.8 ± 0.2
282 EDJ-MED-fd8ed875-1 molecule CNC(=O)CN1CC2(c3cc(ccc3C1=O)Cl)C(=O)N(C=N2)c4cncc5c4cccc5 −0.4 ± 0.1 0.3 ± 0.1
283 PET-UNK-94036022-14 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl −0.3 ± 0.3 0.2 ± 0.2
284 LUO-POS-eaf50f21-3 molecule CC(=O)NC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 0.5 ± 0.5 −0.3 ± 0.3
285 LUO-POS-eaf50f21-4 molecule CN(C)C1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 1.1 ± 0.5 −0.8 ± 0.4
Last updated 2022-01-08T06:28:24.208501+00:00
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