lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)c1
InChIKey: REYMLCFMQQQRLG-TZYHBYERSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 565.7, ALogP 3.14, HBA 8, HBD 4, PSA 138.52, QED 0.23
Compound (SMILES): COc1ccccc1NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1
InChIKey: FHKJMYCHKVBRQO-NYVOZVTQSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease using H-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-NH2 as substrate by fluorescence assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 565.7, ALogP 3.14, HBA 8, HBD 4, PSA 138.52, QED 0.23
Compound (SMILES): COC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: CMJOQABPDRNNJZ-MSFXJGGISA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus Chymotrypsin-like protease
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 558.68, ALogP 2.21, HBA 7, HBD 4, PSA 151.93, QED 0.2
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2)c2c1c(=O)oc1ccccc12
InChIKey: FAPYQKGKSVFQMX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as reduction in PGF2alpha formation incubated for 18 hrs by enzyme immunoassay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.19, ALogP 4.2, HBA 4, HBD 0, PSA 48.03, QED 0.48
Compound (SMILES): O=c1oc2ccccc2c2c1cnn2-c1ccccc1
InChIKey: FCEYJZUAYRXKOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.13, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: TVTXCJFHQKSQQM-LJQIRTBHSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by by Surface Plasmon Resonace (SPR) spectroscopy binding assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 616.49, ALogP 6.94, HBA 5, HBD 3, PSA 111.45, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(Br)c1
InChIKey: GJRBIABNOIMWTI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 403.69, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(Br)c1
InChIKey: IMNAZTLPVPEWJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 448.14, ALogP 3.04, HBA 3, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)cc1
InChIKey: QJKVEKPUZJABLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 399.27, ALogP 2.29, HBA 4, HBD 2, PSA 98.49, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(F)cc2)cc1
InChIKey: ZWWUPCWWOVRNDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 322.36, ALogP 1.33, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: ITMKYTFEDWQHSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.82, ALogP 1.85, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cc2ccccc2Br)cc1
InChIKey: MPWAZGCSYGMTMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 383.27, ALogP 1.96, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): COc1ccc(CC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WETAEZHEJUPLKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 334.4, ALogP 1.2, HBA 4, HBD 2, PSA 98.49, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(F)cc2)cc1
InChIKey: JGCHJYBPEZRKBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 336.39, ALogP 1.37, HBA 3, HBD 2, PSA 89.26, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccccc2Br)cc1
InChIKey: KVOCNGDMORDPPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 397.29, ALogP 2, HBA 3, HBD 2, PSA 89.26, QED 0.78
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccc(F)cc2)s1
InChIKey: IWCORHPCOLHGPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 316.34, ALogP 0.51, HBA 6, HBD 2, PSA 115.04, QED 0.8
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccc(Cl)cc2)s1
InChIKey: IFRBJROFIFHRBI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 332.79, ALogP 1.02, HBA 6, HBD 2, PSA 115.04, QED 0.81
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)Cc2ccccc2Br)s1
InChIKey: IDIYEHMJGWCWOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 377.25, ALogP 1.13, HBA 6, HBD 2, PSA 115.04, QED 0.78
Compound (SMILES): COc1ccc(CC(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: DFEXODLDSRVQHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 328.38, ALogP 0.38, HBA 7, HBD 2, PSA 124.27, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: POUHLCQEYWVCGW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 308.33, ALogP 1.65, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: USKDWCPNOSFAFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.79, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)cc1
InChIKey: FCCAEBGOBZCBEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 369.24, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QEYSHHQUCRXTNP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 320.37, ALogP 1.52, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(F)c1
InChIKey: TWVZAKBBISIFKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 326.32, ALogP 1.79, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(F)c1
InChIKey: BVQQQSDIXFJTQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 342.78, ALogP 2.31, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(F)c1
InChIKey: YKNOQTHFSZLRAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 387.23, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)cc1
InChIKey: FLABLHJUVZYKID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 338.36, ALogP 1.66, HBA 4, HBD 2, PSA 98.49, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Cl)c1
InChIKey: AATZUTDBJZAJGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 342.78, ALogP 2.31, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)c(Cl)c1
InChIKey: MRESXFBRGBARJF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 359.23, ALogP 2.82, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccccc2Br)c(Cl)c1
InChIKey: PQEGPZMUFAJBNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 403.69, ALogP 2.93, HBA 3, HBD 2, PSA 89.26, QED 0.82
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)cc1
InChIKey: HJWWGJBIXYZPOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.82, ALogP 2.18, HBA 4, HBD 2, PSA 98.49, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Br)c1
InChIKey: GJOSLHKGRXFLKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins to 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 387.23, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): O=C(C1CCCCCC1)N1c2ccccc2Sc2ccccc21
InChIKey: UAJPYGGOEGMMGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin)
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 323.46, ALogP 5.79, HBA 2, HBD 0, PSA 20.31, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]cnc34)CC2)CC1
InChIKey: SMJJKUKILIABKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 478.62, ALogP -0.06, HBA 7, HBD 3, PSA 121.87, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cccc4[nH]cnc24)C3)CC1
InChIKey: APHNFVMFNAFHIP-SKDQJUDHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 490.63, ALogP 0.23, HBA 7, HBD 3, PSA 121.87, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(NC(=O)c3cccc4[nH]cnc34)CC2)CC1
InChIKey: ZMWMLWGNIHSFEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.59, ALogP -0.3, HBA 7, HBD 3, PSA 121.87, QED 0.51
Compound (SMILES): CCc1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: RGFKOYDSKUBPIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 506.67, ALogP 0.51, HBA 7, HBD 3, PSA 121.87, QED 0.45
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: XSOUQQFRYGKIGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 520.7, ALogP 1.07, HBA 7, HBD 3, PSA 121.87, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]c(C5CC5)nc34)CC2)CC1
InChIKey: GKXVRBQVTDCQMA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 518.68, ALogP 0.82, HBA 7, HBD 3, PSA 121.87, QED 0.45
Compound (SMILES): CC(C)(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: RCBBDNFCXSBDIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 534.73, ALogP 1.24, HBA 7, HBD 3, PSA 121.87, QED 0.47
Compound (SMILES): CC(F)(F)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: RXKLPZCVAQKBQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 542.65, ALogP 1.05, HBA 7, HBD 3, PSA 121.87, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(CC(O)CN2CCC(CNC(=O)c3cccc4[nH]c(-c5ccccc5)nc34)CC2)CC1
InChIKey: OPWPTXBWGBOQAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 554.72, ALogP 1.61, HBA 7, HBD 3, PSA 121.87, QED 0.37
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN4CCN(S(C)(=O)=O)CC4)CC3)cc(Cl)cc2[nH]1
InChIKey: LTNICOZLLWAENB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 555.15, ALogP 1.72, HBA 7, HBD 3, PSA 121.87, QED 0.43
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CCN4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: HXAMYUTYZROIIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 490.67, ALogP 1.71, HBA 6, HBD 2, PSA 101.64, QED 0.58
Compound (SMILES): COC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: VGWMVWNOQKELRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 470.62, ALogP 2.51, HBA 6, HBD 2, PSA 93.8, QED 0.65
Compound (SMILES): CC(=O)N1CCN(CCN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: JHISKEZJFUUGOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 454.62, ALogP 2.29, HBA 5, HBD 2, PSA 84.57, QED 0.67
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC(O)CN(C)S(C)(=O)=O)CC3)cccc2[nH]1
InChIKey: INMZEMMKDSQLJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 465.62, ALogP 1.38, HBA 6, HBD 3, PSA 118.63, QED 0.51
Compound (SMILES): COC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIKey: HKJSZEAARPYKSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.56, ALogP 2.19, HBA 6, HBD 3, PSA 110.79, QED 0.57
Compound (SMILES): CC(=O)N(C)CC(O)CN1CCC(CNC(=O)c2cccc3[nH]c(C(C)C)nc23)CC1
InChIKey: SWAXUQYHWXHRRQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.57, ALogP 1.97, HBA 5, HBD 3, PSA 101.56, QED 0.6
Compound (SMILES): CC(C)c1nc2c(C(=O)NCC3CCN(CC4CCN(S(C)(=O)=O)CC4)CC3)cccc2[nH]1
InChIKey: HRBNJCZQEOOCBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 475.66, ALogP 2.8, HBA 5, HBD 2, PSA 98.4, QED 0.64
Compound (SMILES): COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: MZOITCJKGUIQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 455.6, ALogP 3.61, HBA 5, HBD 2, PSA 90.56, QED 0.69
Compound (SMILES): CC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: LPYIFDLQYWSXGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human recombinant 5HT4 receptor assessed as cAMP accumulation
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 439.6, ALogP 3.39, HBA 4, HBD 2, PSA 81.33, QED 0.72
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2F)CC1
InChIKey: KUIGPXCNMWLIGB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 535.66, ALogP 6.88, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: SJWGOVCLZUBJPZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 536.65, ALogP 6.28, HBA 4, HBD 2, PSA 74.33, QED 0.28
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccsc3)cc2F)CC1
InChIKey: RIGQMJQWXWAARJ-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)-mediated triglyceride transfer from donor to acceptor vesicles preincubated for 5 mins followed by enzyme addition by [14C]-counting analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 541.69, ALogP 6.94, HBA 4, HBD 2, PSA 61.44, QED 0.25
Compound (SMILES): COc1ccc(OC(=O)NC2CCCCC2)cc1-c1cccc(C(N)=O)c1
InChIKey: ADPPJKSMKLENRP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: High Throughput FAAH Inhibition Assays: The assays for compounds described herein are amenable to high throughput screening. Preferred assays thus detect binding of the inhibitor to FAAH or the release of a reaction product (e.g., fatty acid amide or ethanolamine) produced by the hydrolysis of a substrate such as oleoylethanolamide or anandamide. The substrate may be labeled to facilitate detection of the released reaction products. High throughput assays for the presence, absence, or quantification of particular reaction products are well known to those of skill in the art. Thus, for example, U.S. Pat. No. 5,559,410 discloses high throughput screening methods for proteins, and U.S. Pat. Nos. 5,576,220 and 5,541,061 disclose high throughput methods of screening for ligand/antibody binding.
Measurement: IC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 368.43, ALogP 3.88, HBA 4, HBD 2, PSA 90.65, QED 0.84
Compound (SMILES): NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1
InChIKey: CMEQHOXCIGFZNJ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: High Throughput FAAH Inhibition Assays: The assays for compounds described herein are amenable to high throughput screening. Preferred assays thus detect binding of the inhibitor to FAAH or the release of a reaction product (e.g., fatty acid amide or ethanolamine) produced by the hydrolysis of a substrate such as oleoylethanolamide or anandamide. The substrate may be labeled to facilitate detection of the released reaction products. High throughput assays for the presence, absence, or quantification of particular reaction products are well known to those of skill in the art. Thus, for example, U.S. Pat. No. 5,559,410 discloses high throughput screening methods for proteins, and U.S. Pat. Nos. 5,576,220 and 5,541,061 disclose high throughput methods of screening for ligand/antibody binding.
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 354.41, ALogP 3.58, HBA 4, HBD 3, PSA 101.65, QED 0.78
Compound (SMILES): CN(C)/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: YHOCGQJMUGVVGJ-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1833 nM (pChEMBL 5.739999771118164)
Descriptors: MW 609.69, ALogP -2.92, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: AUFPKYMBJJTQQY-ASDGIDEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 649.75, ALogP -1.99, HBA 10, HBD 8, PSA 233.37, QED 0.17
Compound (SMILES): CS/C1=N/CCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: GAWSKCFDFOOTLJ-YSLHKSLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 781.98, ALogP -0.03, HBA 11, HBD 9, PSA 259.23, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: IROFCLBXPGPSGK-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 3012 nM (pChEMBL 5.519999980926514)
Descriptors: MW 750.9, ALogP -1.43, HBA 11, HBD 10, PSA 285.25, QED 0.14
Compound (SMILES): C/N=C1/NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: IAPZDEZJKBZLCA-YSLHKSLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 764.93, ALogP -1.17, HBA 9, HBD 10, PSA 271.26, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N(C)C)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WFXZXRWRRTWJEK-LUKCZKMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1516 nM (pChEMBL 5.820000171661377)
Descriptors: MW 778.96, ALogP -0.83, HBA 11, HBD 9, PSA 262.47, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N2CCCC2)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WJGHUXVLGKRHLF-UBLLTGQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 804.99, ALogP -0.29, HBA 11, HBD 9, PSA 262.47, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CNC(=S)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MNTOUKHSDQFMMF-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 598.69, ALogP -2.96, HBA 8, HBD 9, PSA 229.8, QED 0.15
Compound (SMILES): CS/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: SFIREGVLUZEACS-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 612.71, ALogP -2.12, HBA 10, HBD 8, PSA 230.13, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZZRVIJZHPSFBMK-XSDIEEQYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 581.63, ALogP -3.52, HBA 10, HBD 9, PSA 256.15, QED 0.16
Compound (SMILES): CN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: IRLBHQXMZHCSMJ-MYGLTJDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 595.66, ALogP -3.26, HBA 10, HBD 9, PSA 242.16, QED 0.16
Compound (SMILES): CCN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: DQTLFRUYXNXMTE-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 609.69, ALogP -2.87, HBA 10, HBD 9, PSA 242.16, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=S)NCCC[C@@H](C(N)=O)NC1=O
InChIKey: TYGXDGVBYMGILQ-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 767.95, ALogP -0.87, HBA 9, HBD 10, PSA 258.9, QED 0.14
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: YCMCSYRQSBAWIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 497.65, ALogP 5.61, HBA 8, HBD 4, PSA 113.91, QED 0.26
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin-H/MAT 1 (unknown origin) using (YSPTSPS)2KK peptide as substrate
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): NC1CCC(Nc2nc(NCc3cc(Cl)ccc3O)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: NTFUBXCARKXYCA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.99, ALogP 4.59, HBA 8, HBD 4, PSA 113.91, QED 0.43
Compound (SMILES): Nc1ccccc1CNc1nc(NC2CCC(N)CC2)nc2c1ncn2C1CCCC1
InChIKey: AARWBLSNYKXRJZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 420.57, ALogP 3.82, HBA 8, HBD 4, PSA 119.7, QED 0.45
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: FLIJBHQHRINPMX-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 457.58, ALogP 4.8, HBA 8, HBD 3, PSA 100.78, QED 0.33
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: DMMKWSKGQPTHGZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 481.65, ALogP 5.9, HBA 7, HBD 3, PSA 93.68, QED 0.3
Compound (SMILES): Nc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: MTRJBUWLBZZPJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 496.66, ALogP 5.48, HBA 8, HBD 4, PSA 119.7, QED 0.25
Compound (SMILES): COc1ccccc1-c1ccc(CNc2nc(NC3CCC(N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: XPLJJOBNMXZUQR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 511.67, ALogP 5.91, HBA 8, HBD 3, PSA 102.91, QED 0.27
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1
InChIKey: MLKOLGWTURVOMW-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.71, ALogP 7.01, HBA 4, HBD 1, PSA 65.54, QED 0.24
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
InChIKey: HNEQZMGSDQWZIS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.62, ALogP 5.55, HBA 5, HBD 1, PSA 78.68, QED 0.43
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3ccccc3-c3ccccc3)cc2F)CC1
InChIKey: IQGFSLKBISBLNR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 550.68, ALogP 7.27, HBA 3, HBD 3, PSA 73.47, QED 0.22
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIKey: TUKLXCGXWVALDB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 493.58, ALogP 5.21, HBA 5, HBD 3, PSA 99.5, QED 0.42
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)Nc3c(C)noc3C)cc2F)CC1
InChIKey: HHXQMLIHQFHIJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]PYY from NPY-Y2 receptor in human KAN-TS cell membranes after 1 hr by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 521.64, ALogP 5.94, HBA 5, HBD 2, PSA 90.71, QED 0.38
Compound (SMILES): CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(C(=O)Nc3ccccc3-c3ccccc3)cc2F)CC1
InChIKey: HUUVMCDDBKCLOJ-UHFFFAOYSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP (unknown origin)-mediated triglyceride transfer from donor to acceptor vesicles preincubated for 5 mins followed by enzyme addition by [14C]-counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 535.66, ALogP 6.88, HBA 3, HBD 2, PSA 61.44, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cc(F)cc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: DBXCSUGFLBSBAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 466.95, ALogP 4.51, HBA 7, HBD 1, PSA 77.31, QED 0.57
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cc(Cl)cc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: NJAOQMIGMQGBPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 483.4, ALogP 5.02, HBA 7, HBD 1, PSA 77.31, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cc(Cl)cc(C#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: JHSXCPVQTSCITM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.38, ALogP 4.83, HBA 7, HBD 1, PSA 77.31, QED 0.57
Compound (SMILES): COc1cc(C#N)cc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)ncc2Cl)c1
InChIKey: LYPJJBGYRGFAOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 464.96, ALogP 4.18, HBA 8, HBD 1, PSA 86.54, QED 0.58
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(C(C)(C)C#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: JDOMJOMBOYZLKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 477.01, ALogP 5.1, HBA 7, HBD 1, PSA 77.31, QED 0.53
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(C(=O)NCC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: WTANZLLBRSOYBE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 491.98, ALogP 3.55, HBA 8, HBD 2, PSA 106.41, QED 0.48
Compound (SMILES): CCOC(=O)c1cccc(-c2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)ncc2Cl)c1
InChIKey: ANMMEXVLDZGIOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 481.98, ALogP 4.48, HBA 8, HBD 1, PSA 79.82, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1
InChIKey: HJDWTGMIRQXKFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 548 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.92, ALogP 4.5, HBA 6, HBD 1, PSA 68.08, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2O)CC1
InChIKey: WNJHVJCQNWZLPX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 434.93, ALogP 4.06, HBA 7, HBD 2, PSA 88.31, QED 0.63
Compound (SMILES): CCOc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: RAOHJDZUEDDWGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 462.99, ALogP 4.76, HBA 7, HBD 1, PSA 77.31, QED 0.54
Compound (SMILES): COCCOc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: KCKDYWFERPXFNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 493.01, ALogP 4.38, HBA 8, HBD 1, PSA 86.54, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2C(=O)O)CC1
InChIKey: XQKDYHDILSOXNK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 462.94, ALogP 4.06, HBA 7, HBD 2, PSA 105.38, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: MRYXWSRMKBRWDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 491, ALogP 4.54, HBA 8, HBD 1, PSA 94.38, QED 0.48
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2C#N)CC1
InChIKey: JTSOHDVEOQCKQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 443.94, ALogP 4.23, HBA 7, HBD 1, PSA 91.87, QED 0.63
Compound (SMILES): CNC(=O)c1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: ODDOXBDADZOQGE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 475.98, ALogP 3.72, HBA 7, HBD 2, PSA 97.18, QED 0.56
Compound (SMILES): CCN(CC)C(=O)c1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1
InChIKey: MEOWYSKGQKBNMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 518.07, ALogP 4.84, HBA 7, HBD 1, PSA 88.39, QED 0.46
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2-c2ncco2)CC1
InChIKey: QSXRGEQOCHJNOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.98, ALogP 5.01, HBA 8, HBD 1, PSA 94.11, QED 0.41
Compound (SMILES): Cc1cnc(-c2cc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)ccc2N2CCN(C)CC2)o1
InChIKey: VXKHKPJWTVBJQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 500.01, ALogP 5.32, HBA 8, HBD 1, PSA 94.11, QED 0.38
Compound (SMILES): COc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)C(C)C1
InChIKey: VITDSSKYLOCDAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.99, ALogP 4.76, HBA 7, HBD 1, PSA 77.31, QED 0.57
Compound (SMILES): COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)C(C)C1
InChIKey: AHQWIBJDMASYON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 507.44, ALogP 4.86, HBA 7, HBD 1, PSA 77.31, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)[C@@H](C)C1
InChIKey: AHQWIBJDMASYON-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 507.44, ALogP 4.86, HBA 7, HBD 1, PSA 77.31, QED 0.51
Compound (SMILES): COc1cc(Nc2ncc(Br)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)[C@H](C)C1
InChIKey: AHQWIBJDMASYON-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human recombinant PAK1 using MBP as substrate by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 507.44, ALogP 4.86, HBA 7, HBD 1, PSA 77.31, QED 0.51
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4cccc(F)c4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: FGRGIHMOYXKHQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 499.64, ALogP 6.04, HBA 7, HBD 3, PSA 93.68, QED 0.29
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccco4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: GPZDRCFYKXIRRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 471.61, ALogP 5.5, HBA 8, HBD 3, PSA 106.82, QED 0.33
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccoc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: ZAOBNIFNPZSGLG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.61, ALogP 5.5, HBA 8, HBD 3, PSA 106.82, QED 0.33