Compounds

Showing 201 through 285 of 290
Rank Compound SMILES ΔG / kcal M-1 pIC50
201 ALP-POS-ecbed2ba-11 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N −7.7 ± 0.4 5.6 ± 0.3
202 EDJ-MED-ee81482e-5 molecule c1cc2cncc(c2cc1CN3CC4(C3)COC4)N5CCC6(C5=O)CN(Cc7c6cc(cc7)Cl)S(=O)(=O)CC8(CC8)C#N −7.7 ± 0.4 5.6 ± 0.3
203 LUO-POS-868e8996-12 molecule CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −7.7 ± 0.2 5.6 ± 0.1
204 ALP-POS-ecbed2ba-7 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.7 ± 0.1 5.6 ± 0.1
205 EDJ-MED-d7486dd1-1 molecule Cc1cc(cc2c1c(cnc2)N3CCC4(C3)CCOc5c4cc(cc5)Cl)S(=O)(=O)C −7.65 ± 0.09 5.57 ± 0.06
206 LUO-POS-ed2cfb03-2 molecule CNS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −7.6 ± 0.2 5.5 ± 0.1
207 EDJ-MED-fed7ac0b-4 molecule CNC(=O)CN1CC2(C=NN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −7.6 ± 0.2 5.5 ± 0.1
208 MAT-POS-853c0ffa-16 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5ccc(c6)S(=O)(=O)C)Cl −7.6 ± 0.4 5.5 ± 0.3
209 VLA-MRT-8c78ee15-4 molecule c1ccc2c(c1)cncc2N3C(=O)[C@]4(CN(Cc5c4cc(cc5)Cl)CC(=O)N)NC3=O −7.5 ± 0.1 5.5 ± 0.1
210 ALP-POS-ecbed2ba-14 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC#N −7.5 ± 0.2 5.5 ± 0.1
211 EDJ-MED-f9b78f78-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl −7.5 ± 0.2 5.5 ± 0.1
212 BRU-THA-55eab31a-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CCNc5c4cc(cc5)Cl)C=N3 −7.5 ± 0.2 5.5 ± 0.1
213 EDJ-MED-8bb691af-8 molecule CNC(=O)CN1CC2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −7.5 ± 0.2 5.5 ± 0.1
214 MAT-POS-50a80394-7 molecule CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C −7.5 ± 0.2 5.4 ± 0.1
215 ALP-POS-ecbed2ba-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.5 ± 0.3 5.4 ± 0.2
216 VLA-UNK-f702bf1c-7 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)N(C3=O)CCN6CCNCC6 −7.5 ± 0.2 5.4 ± 0.1
217 ALP-POS-ecbed2ba-5 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6CS(=O)(=O)C6 −7.4 ± 0.5 5.4 ± 0.3
218 PET-UNK-94036022-11 molecule C#CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CC(=O)N(C4=O)c5cncc6c5cccc6)Cl −7.4 ± 0.2 5.4 ± 0.2
219 MAT-POS-1bed62cf-3 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −7.3 ± 0.2 5.3 ± 0.1
220 VLA-MRT-a639d434-1 molecule CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −7.3 ± 0.2 5.3 ± 0.1
221 MAT-POS-983b399a-3 molecule c1ccc2c(c1)cncc2N3CC4(CCOc5c4cc(cc5)Cl)CC3=O −7.26 ± 0.09 5.29 ± 0.06
222 ALP-POS-ecbed2ba-12 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6 −7.3 ± 0.2 5.3 ± 0.2
223 JOH-MSK-51c67e7d-2 molecule CN1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −7.23 ± 0.09 5.27 ± 0.07
224 PET-UNK-94036022-3 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl −7.2 ± 0.2 5.2 ± 0.1
225 MAT-POS-50a80394-8 molecule CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C −7.1 ± 0.6 5.2 ± 0.5
226 EDJ-MED-8bb691af-4 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −7.1 ± 0.2 5.2 ± 0.1
227 EDJ-MED-7587a9ee-1 molecule CN1C(=O)N(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)C)c4cncc5c4cccc5 −7.1 ± 0.1 5.18 ± 0.08
228 MIK-ENA-5d9157e9-1 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.1 ± 0.4 5.2 ± 0.3
229 MAT-POS-576f7758-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.1 ± 0.1 5.17 ± 0.10
230 EDJ-MED-fd8ed875-4 molecule CNC(=O)C1(CC1)N2CC3(C=CN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl −7.1 ± 0.2 5.1 ± 0.2
231 EDJ-MED-7587a9ee-3 molecule CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −7.0 ± 0.2 5.1 ± 0.1
232 VLA-MRT-8c78ee15-3 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −7.0 ± 0.2 5.1 ± 0.1
233 MAT-POS-853c0ffa-20 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)C(C)(C)O)Cl −7.0 ± 0.5 5.1 ± 0.4
234 MAT-POS-853c0ffa-5 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.0 ± 0.4 5.1 ± 0.3
235 JOH-MSK-1f2dff76-1 molecule CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −7.0 ± 0.2 5.1 ± 0.1
236 ALP-POS-ecbed2ba-22 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)CC#N −7.0 ± 0.4 5.1 ± 0.3
237 VLA-MRT-8c78ee15-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CNCc5c4cc(cc5)Cl)NC3=O −6.9 ± 0.2 5.1 ± 0.1
238 MAT-POS-853c0ffa-17 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl −6.9 ± 0.3 5.0 ± 0.2
239 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 −6.9 ± 0.5 5.0 ± 0.4
240 ALP-POS-ecbed2ba-9 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N −6.9 ± 0.6 5.0 ± 0.4
241 MAT-POS-69786b79-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.9 ± 0.2 5.0 ± 0.1
242 MAT-POS-983b399a-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3)CCOc5c4cc(cc5)Cl −6.84 ± 0.08 4.98 ± 0.05
243 MAT-POS-853c0ffa-7 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl −6.8 ± 0.3 5.0 ± 0.3
244 MAT-POS-b4d6b7fc-6 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl −6.8 ± 0.2 5.0 ± 0.1
245 JOH-MSK-51c67e7d-1 molecule CN1Cc2ccc(cc2[C@@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −6.79 ± 0.09 4.94 ± 0.07
246 JOH-MSK-1f2dff76-2 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −6.8 ± 0.2 4.9 ± 0.2
247 MAT-POS-1d5ab790-1 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.8 ± 0.4 4.9 ± 0.3
248 PET-UNK-94036022-7 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl −6.7 ± 0.3 4.9 ± 0.2
249 ALP-POS-ecbed2ba-10 molecule COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.6 ± 0.4 4.8 ± 0.3
250 MAT-POS-853c0ffa-21 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl −6.6 ± 0.3 4.8 ± 0.2
251 MAT-POS-853c0ffa-18 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl −6.5 ± 0.4 4.8 ± 0.3
252 ALP-POS-ecbed2ba-13 molecule CC(C)(CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)C#N −6.5 ± 0.4 4.7 ± 0.3
253 EDJ-MED-94fddcec-6 molecule CN(c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl)S(=O)(=O)C −6.4 ± 0.2 4.7 ± 0.1
254 EDJ-MED-159244ea-2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −6.44 ± 0.07 4.69 ± 0.05
255 VLA-MRT-8c78ee15-2 molecule c1ccc2c(c1)cncc2N3C(=O)[C@]4(CNCc5c4cc(cc5)Cl)NC3=O −6.4 ± 0.2 4.6 ± 0.1
256 PET-UNK-94036022-14 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)C(=O)C(=C)N(C3=O)c4cncc5c4cccc5)Cl −6.4 ± 0.3 4.6 ± 0.2
257 VLA-MRT-a639d434-3 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CNCc5c4cc(cc5)Cl)NC3=O −6.2 ± 0.2 4.5 ± 0.2
258 EDJ-MED-e78d5f1a-1 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3)CCOc5c4cc(cc5)Cl −6.23 ± 0.08 4.54 ± 0.06
259 EDJ-MED-f3cfbbb5-1 molecule Cc1cccc2c1c(cnc2)N3CCC4(C3)COCc5c4cc(cc5)Cl −6.12 ± 0.08 4.46 ± 0.06
260 EDJ-MED-8bb691af-7 molecule CNC(=O)CN1CC2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −6.1 ± 0.1 4.44 ± 0.08
261 ALP-POS-ecbed2ba-3 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.1 ± 0.4 4.4 ± 0.3
262 JOH-MSK-1f2dff76-4 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CNCc5c4cc(cc5)Cl −6.1 ± 0.1 4.4 ± 0.1
263 PET-UNK-94036022-9 molecule C#CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.0 ± 0.3 4.4 ± 0.2
264 EDJ-MED-8bb691af-9 molecule CNC(=O)CN1CC2(CC(=O)N(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −5.9 ± 0.1 4.3 ± 0.1
265 EDJ-MED-8bb691af-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.9 ± 0.3 4.3 ± 0.2
266 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 ± 0.4 4.2 ± 0.3
267 EDJ-MED-94fddcec-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −5.7 ± 0.2 4.1 ± 0.1
268 EDJ-MED-8bb691af-5 molecule c1ccc2c(c1)cncc2N3CC4(CC3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.7 ± 0.4 4.1 ± 0.3
269 ALP-POS-ecbed2ba-8 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCC6)C#N −5.6 ± 0.4 4.1 ± 0.3
270 LUO-POS-eaf50f21-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N=C3N −5.4 ± 0.3 3.9 ± 0.2
271 EDG-MED-00af8776-1 molecule c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.3 ± 0.3 3.9 ± 0.2
272 EDJ-MED-8bb691af-3 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3)c4cncc5c4cccc5)Cl −5.3 ± 0.2 3.8 ± 0.1
273 EDJ-MED-159244ea-3 molecule c1ccc2c(c1)cncc2N3C[C@@]4(CCOc5c4cc(cc5)Cl)CC3=O −5.16 ± 0.09 3.76 ± 0.06
274 EDJ-MED-fd8ed875-2 molecule CNC(=O)C1(CC1)N2CC3(c4cc(ccc4C2=O)Cl)C(=O)N(C=N3)c5cncc6c5cccc6 −5.0 ± 0.2 3.7 ± 0.1
275 ALP-POS-ecbed2ba-20 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CCC6 −5.0 ± 0.5 3.6 ± 0.3
276 EDG-MED-0c930815-1 molecule c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −4.9 ± 0.4 3.6 ± 0.3
277 EDG-MED-b6bce001-1 molecule c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −4.9 ± 0.3 3.6 ± 0.2
278 JOH-MSK-1f2dff76-3 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CNCc5c4cc(cc5)Cl −4.7 ± 0.2 3.4 ± 0.1
279 EDJ-MED-8bb691af-1 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3)c4cncc5c4cccc5)Cl −4.7 ± 0.1 3.4 ± 0.1
280 EDG-MED-b6bce001-2 molecule CC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −4.4 ± 0.3 3.2 ± 0.2
281 EDJ-MED-976a33d5-3 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −4.3 ± 0.5 3.1 ± 0.4
282 EDJ-MED-fd8ed875-1 molecule CNC(=O)CN1CC2(c3cc(ccc3C1=O)Cl)C(=O)N(C=N2)c4cncc5c4cccc5 −4.0 ± 0.1 2.90 ± 0.10
283 EDJ-MED-3656d29d-1 molecule Cc1cccc2c1c(cnc2)N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)CC(=O)NC −4.0 ± 0.1 2.89 ± 0.09
284 LUO-POS-eaf50f21-3 molecule CC(=O)NC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −1.9 ± 0.6 1.4 ± 0.4
285 LUO-POS-eaf50f21-4 molecule CN(C)C1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −1.7 ± 0.4 1.2 ± 0.3
Last updated 2022-01-08T19:27:17.266708+00:00
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