Compounds

Showing 201 through 285 of 290
Rank Compound SMILES ΔG / kcal M-1 pIC50
201 PET-UNK-94036022-5 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)Cl −7.8 ± 0.3 5.7 ± 0.2
202 MAT-POS-69786b79-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.8 ± 0.2 5.6 ± 0.1
203 ALP-POS-ecbed2ba-14 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NCC#N −7.7 ± 0.2 5.6 ± 0.2
204 ALP-POS-4483ae88-1 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl −7.7 ± 0.2 5.6 ± 0.1
205 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 −7.7 ± 0.9 5.6 ± 0.6
206 EDJ-MED-8bb691af-4 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −7.7 ± 0.2 5.6 ± 0.2
207 MAT-POS-576f7758-1 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.7 ± 0.2 5.6 ± 0.2
208 ALP-POS-ecbed2ba-7 molecule CNC(=O)C1(CC1)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.6 ± 0.3 5.6 ± 0.2
209 MAT-POS-50a80394-7 molecule CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)CC(=O)NC)c4cncc5c4cccc5)C −7.6 ± 0.3 5.6 ± 0.2
210 ALP-POS-41e2080f-1 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −7.6 ± 0.2 5.5 ± 0.1
211 ALP-POS-ecbed2ba-9 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)N6CC(C6)C#N −7.6 ± 0.5 5.5 ± 0.4
212 MAT-POS-853c0ffa-22 molecule CC1(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
213 MAT-POS-1d5ab790-1 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.6 ± 0.6 5.5 ± 0.4
214 MAT-POS-69786b79-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NC6(CC6)C#N −7.6 ± 0.2 5.5 ± 0.2
215 MAT-POS-c2d406ed-4 molecule CN1C(=S)N(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6 −7.5 ± 0.3 5.5 ± 0.2
216 MAT-POS-853c0ffa-18 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(cc(c6)F)Cl)Cl −7.5 ± 0.4 5.5 ± 0.3
217 EDJ-MED-f9b78f78-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CNS(=O)(=O)c5c4cc(cc5)Cl −7.4 ± 0.2 5.4 ± 0.1
218 MAT-POS-853c0ffa-14 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cc(cc6)F)Cl −7.4 ± 0.3 5.4 ± 0.2
219 MAT-POS-853c0ffa-7 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5c(ccc6)Cl)Cl −7.4 ± 0.4 5.4 ± 0.3
220 EDJ-MED-94fddcec-5 molecule CS(=O)(=O)c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −7.4 ± 0.2 5.4 ± 0.2
221 EDJ-MED-468565e0-2 molecule c1cc2cncc(c2cc1OCCN3CCOCC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −7.3 ± 0.5 5.3 ± 0.3
222 MAT-POS-69786b79-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)CC(=O)NC6CC6 −7.3 ± 0.4 5.3 ± 0.3
223 ALP-POS-ecbed2ba-15 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCCC6)C#N −7.3 ± 0.4 5.3 ± 0.3
224 MAT-POS-2e8b2191-8 molecule CN1C(=O)N(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)C)c4cncc5c4cccc5 −7.3 ± 0.1 5.32 ± 0.09
225 PET-UNK-94036022-13 molecule C=C1C(=O)C2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −7.3 ± 0.4 5.3 ± 0.3
226 EDJ-MED-94fddcec-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl −7.2 ± 0.2 5.3 ± 0.2
227 MAT-POS-c7726e07-5 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −7.2 ± 0.2 5.3 ± 0.1
228 VLA-MRT-8c78ee15-2 molecule c1ccc2c(c1)cncc2N3C(=O)[C@]4(CNCc5c4cc(cc5)Cl)NC3=O −7.2 ± 0.2 5.3 ± 0.2
229 LUO-POS-b4dec3be-2 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cc(cc5)F)Cl −7.2 ± 0.2 5.2 ± 0.2
230 MAT-POS-50a80394-8 molecule CC1(CN(C(=O)C12CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6)C −7.2 ± 0.7 5.2 ± 0.5
231 ALP-POS-ecbed2ba-6 molecule COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −7.2 ± 0.3 5.2 ± 0.2
232 VLA-MRT-a639d434-1 molecule CNC(=O)CN1Cc2ccc(cc2[C@@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −7.2 ± 0.2 5.2 ± 0.2
233 EDJ-MED-7587a9ee-3 molecule CS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −7.2 ± 0.2 5.2 ± 0.1
234 PET-UNK-94036022-6 molecule C=C1C(=O)[C@]2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −7.1 ± 0.5 5.2 ± 0.3
235 JOH-MSK-51c67e7d-1 molecule CN1Cc2ccc(cc2[C@@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl −7.1 ± 0.1 5.17 ± 0.09
236 EDJ-MED-5cd3920d-1 molecule c1cc2cncc(c2cc1OC(F)F)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −7.1 ± 0.5 5.1 ± 0.4
237 EDJ-MED-468565e0-4 molecule c1cc2cncc(c2cc1OCCN3CCC(CC3)(F)F)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −7.0 ± 0.8 5.1 ± 0.6
238 MAT-POS-853c0ffa-12 molecule CC(C)(c1ccc2cncc(c2c1)N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)OC)O −7.0 ± 0.5 5.1 ± 0.3
239 MAT-POS-1d5ab790-2 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4c(ccc5)Cl)Cl −7.0 ± 0.2 5.1 ± 0.2
240 EDJ-MED-e78d5f1a-1 molecule c1cc2cncc(c2c(c1)Cl)N3CCC4(C3)CCOc5c4cc(cc5)Cl −6.9 ± 0.1 5.06 ± 0.08
241 ALP-POS-afe0272e-1 molecule CNC(=O)CN1Cc2cc(c(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl)Cl −6.9 ± 0.3 5.1 ± 0.2
242 EDJ-MED-159244ea-2 molecule c1ccc2c(c1)cncc2N3CC[C@@]4(C3)CCOc5c4cc(cc5)Cl −6.9 ± 0.1 5.01 ± 0.08
243 LUO-POS-ed2cfb03-2 molecule CNS(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6.8 ± 0.3 5.0 ± 0.2
244 EDJ-MED-98c0a822-1 molecule CNC(=O)C1(CCC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −6.8 ± 0.3 4.9 ± 0.2
245 MAT-POS-69786b79-3 molecule CC1(CC1)NC(=O)CN2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.8 ± 0.4 4.9 ± 0.3
246 EDJ-MED-468565e0-3 molecule c1cc2cncc(c2cc1OCCN3CCS(=O)(=O)CC3)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −6.8 ± 0.6 4.9 ± 0.4
247 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 −6.7 ± 0.4 4.9 ± 0.3
248 EDJ-MED-5cd3920d-6 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)(F)F −6.7 ± 0.5 4.9 ± 0.3
249 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
250 VLA-MRT-a639d434-3 molecule c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CNCc5c4cc(cc5)Cl)NC3=O −6.6 ± 0.2 4.8 ± 0.2
251 VLA-MRT-8c78ee15-3 molecule CNC(=O)CN1Cc2ccc(cc2[C@]3(C1)C(=O)N(C(=O)N3)c4cncc5c4cccc5)Cl −6.6 ± 0.3 4.8 ± 0.2
252 EDJ-MED-a6bab6fb-1 molecule Cc1cccc2c1c(cnc2)N3CCC4(C3)CCOc5c4cc(cc5)Cl −6.5 ± 0.1 4.74 ± 0.09
253 EDJ-MED-5cd3920d-5 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C(F)F −6.5 ± 0.4 4.7 ± 0.3
254 VLA-MRT-8c78ee15-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CNCc5c4cc(cc5)Cl)NC3=O −6.4 ± 0.2 4.7 ± 0.2
255 ALP-POS-ecbed2ba-3 molecule CC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −6.3 ± 0.2 4.6 ± 0.2
256 EDJ-MED-f3cfbbb5-1 molecule Cc1cccc2c1c(cnc2)N3CCC4(C3)COCc5c4cc(cc5)Cl −6.3 ± 0.1 4.56 ± 0.07
257 MAT-POS-983b399a-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3)CCOc5c4cc(cc5)Cl −6.3 ± 0.1 4.56 ± 0.09
258 ALP-POS-ecbed2ba-19 molecule CN(CCO)S(=O)(=O)N1Cc2ccc(cc2C3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl −6.3 ± 0.4 4.6 ± 0.3
259 LUO-POS-eaf50f21-1 molecule c1ccc2c(c1)cncc2N3C(=O)C4(CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N)N=C3N −6.2 ± 0.3 4.6 ± 0.2
260 EDJ-MED-8bb691af-5 molecule c1ccc2c(c1)cncc2N3CC4(CC3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.2 ± 0.5 4.5 ± 0.3
261 EDJ-MED-8bb691af-9 molecule CNC(=O)CN1CC2(CC(=O)N(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −6.2 ± 0.2 4.5 ± 0.1
262 EDJ-MED-468565e0-5 molecule c1cc2cncc(c2cc1OCCN3CC(C3)(F)F)N4CCC5(C4=O)CN(Cc6c5cc(cc6)Cl)S(=O)(=O)CC7(CC7)C#N −6.1 ± 0.7 4.5 ± 0.5
263 JOH-MSK-1f2dff76-4 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CNCc5c4cc(cc5)Cl −6.1 ± 0.2 4.4 ± 0.1
264 EDJ-MED-8bb691af-2 molecule c1ccc2c(c1)cncc2N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.0 ± 0.4 4.4 ± 0.3
265 EDJ-MED-94fddcec-6 molecule CN(c1ccc2c(c1)cncc2N3CCC4(C3=O)CCS(=O)(=O)c5c4cc(cc5)Cl)S(=O)(=O)C −6.0 ± 0.2 4.4 ± 0.2
266 ALP-POS-ecbed2ba-4 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −6.0 ± 0.2 4.3 ± 0.2
267 ALP-POS-ecbed2ba-1 molecule CC1(CS(=O)(=O)C1)CS(=O)(=O)N2Cc3ccc(cc3C4(C2)CCN(C4=O)c5cncc6c5cccc6)Cl −5.7 ± 0.5 4.2 ± 0.4
268 ALP-POS-ecbed2ba-11 molecule c1ccc2c(c1)cncc2N3CCC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CCOCC6)C#N −5.7 ± 0.5 4.1 ± 0.4
269 JOH-MSK-1f2dff76-3 molecule c1ccc2c(c1)cncc2N3C(=O)C[C@]4(C3=O)CNCc5c4cc(cc5)Cl −5.7 ± 0.2 4.1 ± 0.1
270 EDJ-MED-8bb691af-7 molecule CNC(=O)CN1CC2(CCN(C2)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl −5.6 ± 0.2 4.1 ± 0.2
271 EDJ-MED-8bb691af-3 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CC(=O)N(C3)c4cncc5c4cccc5)Cl −5.5 ± 0.3 4.0 ± 0.2
272 EDJ-MED-159244ea-3 molecule c1ccc2c(c1)cncc2N3C[C@@]4(CCOc5c4cc(cc5)Cl)CC3=O −5.2 ± 0.1 3.81 ± 0.09
273 MAT-POS-983b399a-3 molecule c1ccc2c(c1)cncc2N3CC4(CCOc5c4cc(cc5)Cl)CC3=O −5.2 ± 0.1 3.78 ± 0.10
274 EDG-MED-0c930815-1 molecule c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −5.0 ± 0.4 3.6 ± 0.3
275 EDG-MED-00af8776-1 molecule c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −4.8 ± 0.4 3.5 ± 0.3
276 EDG-MED-b6bce001-2 molecule CC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −4.8 ± 0.5 3.5 ± 0.3
277 EDJ-MED-fd8ed875-2 molecule CNC(=O)C1(CC1)N2CC3(c4cc(ccc4C2=O)Cl)C(=O)N(C=N3)c5cncc6c5cccc6 −4.8 ± 0.2 3.5 ± 0.1
278 EDG-MED-b6bce001-1 molecule c1ccc2c(c1)cncc2N3C=NC4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N −4.7 ± 0.5 3.4 ± 0.4
279 EDJ-MED-8bb691af-1 molecule CNC(=O)CN1Cc2ccc(cc2C3(C1)CCN(C3)c4cncc5c4cccc5)Cl −4.5 ± 0.2 3.3 ± 0.1
280 EDJ-MED-3656d29d-1 molecule Cc1cccc2c1c(cnc2)N3CCC4(C3)CN(Cc5c4cc(cc5)Cl)CC(=O)NC −4.4 ± 0.2 3.2 ± 0.1
281 EDJ-MED-fd8ed875-1 molecule CNC(=O)CN1CC2(c3cc(ccc3C1=O)Cl)C(=O)N(C=N2)c4cncc5c4cccc5 −4.3 ± 0.2 3.2 ± 0.1
282 LUO-POS-eaf50f21-3 molecule CC(=O)NC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −4.2 ± 0.7 3.0 ± 0.5
283 EDJ-MED-976a33d5-3 molecule CNC(=O)C1(CC1)N2CC3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6S2(=O)=O)Cl −3.6 ± 0.6 2.6 ± 0.4
284 LUO-POS-b5068a05-1 molecule CN(C)NC1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 −0.5 ± 0.3 0.4 ± 0.2
285 LUO-POS-eaf50f21-4 molecule CN(C)C1=NC2(CN(Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)C(=O)N1c5cncc6c5cccc6 1.8 ± 0.3 −1.3 ± 0.2
Last updated 2022-01-08T06:54:59.612175+00:00
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