lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CCl
InChIKey: XTUJPBGFAFIANJ-IMHHWWNFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.12, ALogP 7.26, HBA 3, HBD 2, PSA 66.4, QED 0.12
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)CCl
InChIKey: XTUJPBGFAFIANJ-RASRKNKNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 478.12, ALogP 7.26, HBA 3, HBD 2, PSA 66.4, QED 0.12
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CCCC3)cc2)cc1
InChIKey: OMSRTGADBRYHOJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.57, ALogP 3.98, HBA 7, HBD 3, PSA 123.99, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C3CCCCC3)cc2)cc1
InChIKey: WZXZLPJHIZMBJW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 451.6, ALogP 4.37, HBA 7, HBD 3, PSA 123.99, QED 0.51
Compound (SMILES): O=S(=O)(Nc1nc2ccc(Cl)cc2o1)c1cc(Cl)ccc1Cl
InChIKey: IAPUYUZNMXACMB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.64, ALogP 4.59, HBA 4, HBD 1, PSA 72.2, QED 0.72
Compound (SMILES): CC(C)C1=C(Sc2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: VHVWQYNOEGPBOE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 308.4, ALogP 4.61, HBA 3, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(CCC(=O)NC(C)C)cc1
InChIKey: QMCKKZDGDQZJBM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.55, ALogP 6.21, HBA 4, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): CCCCCOC(=O)N(C)c1cc(C)cc(OCc2cccc(Cl)c2)c1
InChIKey: LDPOTMPWUSJJPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]MPEP from recombinant human mGlu5 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.9, ALogP 5.99, HBA 3, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccco3)cc2)cc1
InChIKey: HPVNCPWBFIDQCW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 479.56, ALogP 3.63, HBA 9, HBD 3, PSA 146.36, QED 0.33
Compound (SMILES): Cc1ccc(COCc2nc(N)nc(N)c2-c2ccc(NCc3ccc(S(C)(=O)=O)cc3)cc2)o1
InChIKey: HYBYPWBBEUMDOZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 493.59, ALogP 3.94, HBA 9, HBD 3, PSA 146.36, QED 0.32
Compound (SMILES): CC(C)C1=C(Sc2ccc(Br)cc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: LQPANVKWJKDPIF-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 20310 nM (pChEMBL 4.690000057220459)
Descriptors: MW 469.44, ALogP 6.99, HBA 3, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CC(C)C1=C(Sc2ccc(Br)cc2)c2ccccc2C(=O)C1=O
InChIKey: BUICHKDLXVBEPZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 387.3, ALogP 5.37, HBA 3, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): O=C(NO)[C@H]1C[C@@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: BRCYLYCBRKNPOD-YADHBBJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 374.44, ALogP 4.7, HBA 4, HBD 3, PSA 70.59, QED 0.41
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)NO)cc1
InChIKey: MDLXNSIPBNZSHJ-MSOLQXFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 447.48, ALogP 5.36, HBA 5, HBD 3, PSA 74.25, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3cccnc3)cc2)cc1
InChIKey: LDMGQTMXBXGVDJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 490.59, ALogP 3.44, HBA 9, HBD 3, PSA 146.11, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNC3CCCC3)cc2)cc1
InChIKey: ILTZJBWIYYDRAY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.61, ALogP 3.36, HBA 8, HBD 4, PSA 136.02, QED 0.4
Compound (SMILES): CC(C)C1=C(Sc2ccc(F)cc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: AEYWOOIGXQPBHS-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 22060 nM (pChEMBL 4.659999847412109)
Descriptors: MW 408.54, ALogP 6.36, HBA 3, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CC(C)C1=C(c2ccccc2)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C
InChIKey: DFBADKDMIJKZMI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.48, ALogP 5.52, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): Cc1ccc2nc(NS(=O)(=O)c3cc(Cl)ccc3Cl)oc2c1
InChIKey: HOJNFSFZOFBXES-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.22, ALogP 4.24, HBA 4, HBD 1, PSA 72.2, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc([C@]23CC[C@@H](N(CCCN4CCCC4=O)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)cc1
InChIKey: CJVGLJJODOOTRM-GNMGOMLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 1615 nM (pChEMBL 5.789999961853027)
Descriptors: MW 548.08, ALogP 4.85, HBA 4, HBD 1, PSA 86.79, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNCC3CCCC3)cc2)cc1
InChIKey: OBDUDEIQRJXAIR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.64, ALogP 3.6, HBA 8, HBD 4, PSA 136.02, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNc3ccccc3)cc2)cc1
InChIKey: PKWHPZLQHOJBJW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 474.59, ALogP 3.94, HBA 8, HBD 4, PSA 136.02, QED 0.3
Compound (SMILES): CC(C)C1=C(c2ccccc2)c2ccccc2C(=O)C1=O
InChIKey: ZMFOKOSZYNMITK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity against human Cdc25A phosphatase
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 276.33, ALogP 3.91, HBA 2, HBD 0, PSA 34.14, QED 0.78
Compound (SMILES): O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: DGENZVKCTGIDRZ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)ethoxy)ethoxy)-[1,1'-biphenyl]-3-yl)-methoxy)phenyl)propanoic acid from N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 347.41, ALogP 5.11, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc([C@]23CC[C@@H](N(CC4CCN(S(C)(=O)=O)CC4)C(=O)Nc4ccc(F)c(Cl)c4)[C@H]2C3)cc1
InChIKey: FBXRGUMEPISGRA-AVPJRLCVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell
Measurement: Ki = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 598.16, ALogP 4.51, HBA 5, HBD 1, PSA 103.86, QED 0.51
Compound (SMILES): O=c1c2c(O)c(I)c(O)c(I)c2ncn1-c1ccc(O)cc1
InChIKey: MEXVQMNBNLSCCA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]estrone from ER beta
Measurement: IC50 = 12298 nM (pChEMBL 4.909999847412109)
Descriptors: MW 522.04, ALogP 2.71, HBA 6, HBD 3, PSA 95.58, QED 0.43
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cncc4F)c3)ccc2F)c(F)c1
InChIKey: DNSPBVIIBSAYPW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncccc4F)c3)cnn2)c(F)c1
InChIKey: IPBXYXQZSUGQTK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(CCC(=O)O)cc1
InChIKey: IJEJUKTZOQSPOU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.46, ALogP 5.77, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): O=C(O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: ICWNTBUEKRQPME-GMAHTHKFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of Cathepsin S
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 543.04, ALogP 5.39, HBA 6, HBD 3, PSA 107.7, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccc(Cl)cc3)cc1)n2C1CCCC1
InChIKey: UVYUPWDVOAYOLH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.93, ALogP 6.75, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): CCc1ccc(CC(O)CC[C@H]2CCC(=O)N2CCCc2ccc(C(=O)O)s2)cc1
InChIKey: HGNFVFHSIKQWQB-XJDOXCRVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 429.58, ALogP 4.32, HBA 4, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): CC(C)(Oc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIKey: UNYJPDIGVVLWNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 5.33, HBA 4, HBD 2, PSA 67.79, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCCOc3ccccc3)cc1)n2C1CCCCC1
InChIKey: QGLCWGASTZDFMD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.54, ALogP 6.36, HBA 5, HBD 1, PSA 73.58, QED 0.31
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCC(c3ccccc3)c3ccccc3)cc1)n2C1CCCCC1
InChIKey: RKTFGKZZMZYLTO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 516.64, ALogP 8.12, HBA 4, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): O=C(O)CSc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: ANFRWUOYNBBTSG-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 365.45, ALogP 5.27, HBA 4, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): CN(C)C(=O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: WDQLWDUMHLAEHE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 374.48, ALogP 5.11, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): CC(CC(=O)O)c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: VYKBRPNSKOPOJN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 361.44, ALogP 5.67, HBA 3, HBD 2, PSA 58.56, QED 0.54
Compound (SMILES): COc1ccc(C(CCN(O)C(C)=O)P(=O)(O)O)cc1
InChIKey: WKYGVTJLHPMWIU-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 303.25, ALogP 1.54, HBA 4, HBD 3, PSA 107.3, QED 0.42
Compound (SMILES): CC(=O)N(O)CCC(c1ccc(Cl)cc1)P(=O)(O)O
InChIKey: JEFTWBFKKFDIAA-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 307.67, ALogP 2.19, HBA 3, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): O=C(CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1)N1CCCC1
InChIKey: PMWAIDULOTZRGQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 400.52, ALogP 5.65, HBA 3, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(N)=O)cc1
InChIKey: AQURBJRSVBARCP-MSOLQXFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 431.48, ALogP 5.34, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)CI
InChIKey: PQFPUMUNFLHBGN-IMHHWWNFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.57, ALogP 7.46, HBA 3, HBD 2, PSA 66.4, QED 0.07
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1ccccc1
InChIKey: WMEUGWYECRHASZ-OYKVQYDMSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 361.48, ALogP 3.4, HBA 3, HBD 2, PSA 77.84, QED 0.56
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3cccc(C(F)(F)F)c3=O)CC2)cc(C(F)(F)F)n1
InChIKey: NWNDKLAEZZBIHP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 505.51, ALogP 4.58, HBA 6, HBD 0, PSA 54.26, QED 0.43
Compound (SMILES): O=CN(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: AJGPMMOCRYQLNY-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of recombinant Escherichia coli DXR
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 328.09, ALogP 2.45, HBA 3, HBD 3, PSA 98.07, QED 0.32
Compound (SMILES): CC(=O)N(O)CCC(c1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: ABGCTQYLJZGMBM-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 342.11, ALogP 2.84, HBA 3, HBD 3, PSA 98.07, QED 0.43
Compound (SMILES): O=CN(O)CCCP(=O)(O)O
InChIKey: GJXWDTUCERCKIX-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibitory concentration against DOXP reductoisomerase
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CC(C)NC(=O)[C@H]1C[C@@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: VMALULDHNRQKJX-RPBOFIJWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 400.52, ALogP 5.72, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2ccccc2)cc1
InChIKey: DQLDMXGXNPDHDY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 395.5, ALogP 3.69, HBA 3, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CCN(Cc1ccccc1)C(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: ZZXVDSCUNRLYPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 520.64, ALogP 4.93, HBA 5, HBD 1, PSA 64.6, QED 0.48
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)cc1
InChIKey: BEUFUKHUURWENE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCCC(=O)NCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: FGUAFUHOYLNTRN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 491.6, ALogP 4.79, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: YNFROJBIFZUSFU-FPOVZHCZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.46, ALogP 4.17, HBA 4, HBD 2, PSA 81.99, QED 0.46
Compound (SMILES): C=CCC1(N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C(=O)Nc2ccccc21
InChIKey: JETADCIDVOPMFX-SXUHKEFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 563.7, ALogP 3.83, HBA 7, HBD 3, PSA 109.36, QED 0.34
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: LDUWBIVGHVTDNA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human F10a
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 538.51, ALogP 5.73, HBA 7, HBD 2, PSA 102.21, QED 0.27
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(Cl)c3cc(C(=O)O)ccc32)cc1
InChIKey: DYGWDUYHDIXIJY-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.98, ALogP 6.54, HBA 4, HBD 1, PSA 68.53, QED 0.3
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C#N)c3cc(C(=O)O)ccc32)cc1
InChIKey: CBXHHCBCHPWQAO-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.55, ALogP 5.76, HBA 5, HBD 1, PSA 92.32, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CC=CCCC12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: QKSUKTASTXUREP-TZFCQGSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 533.63, ALogP 2.95, HBA 7, HBD 3, PSA 109.36, QED 0.47
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CC4)cc3F)cc12
InChIKey: SASAKMVEBSDLDN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 536.49, ALogP 5.49, HBA 7, HBD 2, PSA 101.98, QED 0.22
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCOCC4)cc3F)cc12
InChIKey: AIKLXWZOESUVBV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 580.54, ALogP 5.51, HBA 8, HBD 2, PSA 111.44, QED 0.26
Compound (SMILES): CN1CCN(Cc2ccccc2-c2ccc(NC(=O)c3cc(C(F)(F)F)nn3-c3ccc4onc(N)c4c3)c(F)c2)CC1
InChIKey: KDZYVICPZRDOIO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 593.58, ALogP 5.42, HBA 8, HBD 2, PSA 105.45, QED 0.25
Compound (SMILES): CC1(N(Cc2ccccc2)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C(=O)Nc2ccccc21
InChIKey: WJNUCRCRECFEDH-AISJYMQDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 571.67, ALogP 3.82, HBA 7, HBD 3, PSA 109.36, QED 0.34
Compound (SMILES): Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3ccc(-c4ccccc4CN4CCNCC4)cc3F)cc12
InChIKey: HMOHJEKAKRIFLF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to human factor 10a
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 579.56, ALogP 5.08, HBA 8, HBD 3, PSA 114.24, QED 0.24
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(-c2ccccc2)c1
InChIKey: VPOFGSXFQMDGLT-LOSJGSFVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 437.58, ALogP 5.06, HBA 3, HBD 2, PSA 77.84, QED 0.43
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)Cn2ccc3cc(C(=O)O)ccc32)cc1
InChIKey: JPGAELIQPGNZNB-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.59, ALogP 6.51, HBA 5, HBD 1, PSA 77.76, QED 0.24
Compound (SMILES): Nc1ccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)cc1
InChIKey: IAIJOIHHRDGVJC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 329.74, ALogP 3.33, HBA 5, HBD 1, PSA 82.53, QED 0.26
Compound (SMILES): Nc1cccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)c1
InChIKey: YQEJAPZGWOIYNZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.74, ALogP 3.33, HBA 5, HBD 1, PSA 82.53, QED 0.26
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(-c3ccccc3)c2)cc1
InChIKey: FBSYWZQEXIMEQD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 471.6, ALogP 5.36, HBA 3, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(OC(F)(F)F)c1
InChIKey: SWEULPXWCJTJIE-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 445.48, ALogP 4.29, HBA 4, HBD 2, PSA 87.07, QED 0.44
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CCC(O)Cc1cccc(Oc2ccccc2)c1
InChIKey: CRNNORZZZWLJSM-NQCNTLBGSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 453.58, ALogP 5.19, HBA 4, HBD 2, PSA 87.07, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(Oc3ccccc3)c2)cc1
InChIKey: SDEZJSYVFCHZOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 487.6, ALogP 5.48, HBA 4, HBD 2, PSA 87.07, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1
InChIKey: YQNDWHKGOQHVNT-IBGZPJMESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP by ATPase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 357.4, ALogP 4.68, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCCC12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: LHXRHHQWXUVZEO-TZFCQGSCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 535.64, ALogP 3.17, HBA 7, HBD 3, PSA 109.36, QED 0.5
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCn3ccc(-c4ccccc4)cc3=O)CC2)cc(C(F)(F)F)n1
InChIKey: FADJIPFJANIADX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.61, ALogP 5.22, HBA 6, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): COc1cccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O
InChIKey: LMYNSVJAWVGIBW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 467.54, ALogP 3.57, HBA 7, HBD 0, PSA 63.49, QED 0.58
Compound (SMILES): O=C(O)[C@H]1C[C@@H]1c1ccc(NCc2cccc(Oc3ccccc3)c2)cc1
InChIKey: ABFWFUAKPRLLAW-YADHBBJMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 359.43, ALogP 5.28, HBA 3, HBD 2, PSA 58.56, QED 0.6
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@H]2C[C@@H]2C(=O)O)cc1
InChIKey: LTSCYVQPSBMCFH-MSOLQXFVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 432.47, ALogP 5.94, HBA 4, HBD 2, PSA 62.22, QED 0.51
Compound (SMILES): Cc1cccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O
InChIKey: LWSZJTQQUMNMOU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 451.54, ALogP 3.87, HBA 6, HBD 0, PSA 54.26, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)NCCc3ccccc3)CC2)cc(C(F)(F)F)n1
InChIKey: VJPBVQZEPQLKCA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 506.62, ALogP 4.24, HBA 5, HBD 2, PSA 73.39, QED 0.5
Compound (SMILES): CC(Cc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIKey: UUHXKXNZMPQXFC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.44, ALogP 5.35, HBA 3, HBD 2, PSA 58.56, QED 0.57
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc(CC(C)C(=O)O)cc1
InChIKey: AEGXQTLIMRGLHO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist potency at human GPR40 expressed in CHO cells
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 434.48, ALogP 6.01, HBA 4, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)NCC3CCCCC3)CC2)cc(C(F)(F)F)n1
InChIKey: OICMTYRVBGKDDA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 498.64, ALogP 4.57, HBA 5, HBD 2, PSA 73.39, QED 0.51
Compound (SMILES): CCN(CC)C(=O)NCCCCN1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIKey: ZRMVCTOEWAWOLM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human dopamine D3 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 458.57, ALogP 3.75, HBA 5, HBD 1, PSA 64.6, QED 0.6
Compound (SMILES): CC(C)CCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C1(C)C(=O)Nc2ccccc21
InChIKey: NUVAAKOSCBUFEQ-ONDWPURDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 551.68, ALogP 3.66, HBA 7, HBD 3, PSA 109.36, QED 0.39
Compound (SMILES): O=C(CCCCCCC/C=C\CCOC(=O)c1ccccc1)N[C@H](CO)Cc1ccc(O)cc1
InChIKey: SKVDFCMNTDMWJH-RSXIBPCNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 467.61, ALogP 4.95, HBA 5, HBD 3, PSA 95.86, QED 0.18
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCCC12C(=O)Nc1ccccc12)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: NJQZGKXPQSYAMD-DZQIDBRZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 521.61, ALogP 2.78, HBA 7, HBD 3, PSA 109.36, QED 0.51
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccccc2)s1
InChIKey: YGVZBXDRZZDCFJ-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.53, ALogP 3.75, HBA 4, HBD 2, PSA 77.84, QED 0.64
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C=O)c3cc(C(=O)O)ccc32)cc1
InChIKey: ZWWMPCBWNHQSJR-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of human isolated cPLA2-alpha by vesicle assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.55, ALogP 5.7, HBA 5, HBD 1, PSA 85.6, QED 0.25
Compound (SMILES): [N-]=[N+]=Nc1ccc(I)cc1C(=O)OCC/C=C\CCCCCCCC(=O)N[C@H](CO)Cc1ccc(O)cc1
InChIKey: IIBAMQCLXUXRTK-DADDIACRSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [14C]anandamide hydrolysis in rat brain membrane in the absence of UV irradiation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 634.51, ALogP 6.49, HBA 6, HBD 3, PSA 144.62, QED 0.03
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CCC2CCC(O)Cc2cccc(Cl)c2)cc1
InChIKey: APXHYSJSTXRVDF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 429.94, ALogP 4.35, HBA 3, HBD 2, PSA 77.84, QED 0.59
Compound (SMILES): N=C(N)Nc1ccc(OC(=O)c2cc3cc(CCl)ccc3oc2=O)cc1
InChIKey: MLPQIHOIJHCNBP-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 371.78, ALogP 3.06, HBA 5, HBD 3, PSA 118.41, QED 0.16
Compound (SMILES): C=CCCC1(N(CC=C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)C(=O)Nc2ccccc21
InChIKey: YPUNDRMPWIYRAB-SXUHKEFISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 561.68, ALogP 3.75, HBA 7, HBD 3, PSA 109.36, QED 0.32
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccc3ccccc3c2)s1
InChIKey: XMZZINOBVHKJPS-HMTLIYDFSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 451.59, ALogP 4.91, HBA 4, HBD 2, PSA 77.84, QED 0.46
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(C)=O)c3cc(C(=O)O)ccc32)cc1
InChIKey: ISKXPUZPVCCNMQ-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2 from human platelets by RP-HPLC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 463.57, ALogP 6.09, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(Cl)c2)s1
InChIKey: NESDMEUWISZOKC-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 435.97, ALogP 4.41, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccccc2-c2ccccc2)s1
InChIKey: PJXYETJBFXBRRJ-NQCNTLBGSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 477.63, ALogP 5.42, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1
InChIKey: RLHXICZHLJYXDT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.6, ALogP 7.39, HBA 4, HBD 1, PSA 64.35, QED 0.32
Compound (SMILES): O=C(O)c1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1
InChIKey: QTFMQCNNJWRFQP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 456.5, ALogP 5.79, HBA 5, HBD 2, PSA 101.65, QED 0.36
Compound (SMILES): COCc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: QRTTXLQPQIUZPS-LEWJYISDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 405.54, ALogP 3.54, HBA 4, HBD 2, PSA 87.07, QED 0.46
Compound (SMILES): COCCc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: SHDNMDIQJRONIG-FCHUYYIVSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62928
Assay: Binding affinity to rat EP2 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 419.56, ALogP 3.59, HBA 4, HBD 2, PSA 87.07, QED 0.42
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N(C)Cc1ccccc1
InChIKey: GJVBNDHZSKKRIS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.43, ALogP 3.87, HBA 4, HBD 1, PSA 41.05, QED 0.88
Compound (SMILES): c1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: PBODJIVKSZWLEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 272.4, ALogP 3.31, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): Fc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: XLHQYBJELIZCHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 290.39, ALogP 3.45, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2nccs2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: FQZHBMQEEUCQNE-HOTGVXAUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 4818 nM (pChEMBL 5.320000171661377)
Descriptors: MW 410.47, ALogP 4.06, HBA 5, HBD 2, PSA 77.81, QED 0.64
Compound (SMILES): Cc1noc(-c2ccc([C@H](N[C@@H](CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)n1
InChIKey: RRDLPMSKDHTLFS-HOTGVXAUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of Cathepsin B
Measurement: IC50 = 4073 nM (pChEMBL 5.389999866485596)
Descriptors: MW 409.41, ALogP 3.29, HBA 6, HBD 2, PSA 103.84, QED 0.65
Compound (SMILES): Brc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: XXABYSVRHXDZSD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 351.29, ALogP 4.07, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): Cc1c(NC2CCC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: DLVRPVAAPVUMHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.45, ALogP 4.01, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccsc2C(=O)O)c1=O)C(=O)O
InChIKey: UAXLYVRHOALTNF-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 339.33, ALogP -0.77, HBA 8, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): CC(C)C(C(=O)N[C@H](C=O)Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: NUSBJDDBONBCBS-XJDOXCRVSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of mu calpain in porcine erythrocyte
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 367.45, ALogP 2.93, HBA 4, HBD 1, PSA 72.47, QED 0.42
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccoc2C(=O)O)c1=O)C(=O)O
InChIKey: AUOKOTNIRWRURV-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63273
Assay: Antagonist activity against GLUK5-containing kainate receptor by inhibition of kainate-induced depolarization of neonatal rat dorsal root fibers
Measurement: Kd = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 323.26, ALogP -1.24, HBA 8, HBD 3, PSA 157.76, QED 0.6
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3ccccc3)cc1)n2C1CCCC1
InChIKey: MOBWPWFLKIDCCI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b NS5B RNA dependent RNA polymerase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 412.49, ALogP 6.1, HBA 4, HBD 1, PSA 64.35, QED 0.42
Compound (SMILES): N[C@H](COc1cncc(-c2cccc(Nc3ncccn3)c2)c1)Cc1c[nH]c2ccccc12
InChIKey: FVTWTVHLHUNJHF-NRFANRHFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 at 10 uM ATP
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 436.52, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.33
Compound (SMILES): Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
InChIKey: PFTAWBLQPZVEMU-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to BCL2
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): C=C1CCN(c2nc(C3CC3)nc(NC3CC3)c2C)CC1
InChIKey: AIDPXYQPEWPREA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 284.41, ALogP 3.39, HBA 4, HBD 1, PSA 41.05, QED 0.86
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCC1
InChIKey: FXPSOZQCBXDQGT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 258.37, ALogP 2.84, HBA 4, HBD 1, PSA 41.05, QED 0.9
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CNc3ccc(F)cc3)cc2)cc1
InChIKey: UKXCKIILKMJVFF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 492.58, ALogP 4.07, HBA 8, HBD 4, PSA 136.02, QED 0.29
Compound (SMILES): CN(Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1)c1ccc(F)cc1
InChIKey: XKOSPQDHNPSTGR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by FLIPR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 506.61, ALogP 4.1, HBA 8, HBD 3, PSA 127.23, QED 0.33
Compound (SMILES): CC(C)c1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: RHUXJBWYAVILLW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 411.53, ALogP 3.45, HBA 7, HBD 3, PSA 123.99, QED 0.57
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1
InChIKey: XMDRTFUFPOAGDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 286.42, ALogP 3.62, HBA 4, HBD 1, PSA 41.05, QED 0.92
Compound (SMILES): Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCCC1
InChIKey: JVMURZUCIBLXKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 300.45, ALogP 4.01, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): Cc1c(NC2CCCCC2)nc(C2CC2)nc1NC1CC1
InChIKey: FJFYFTMGULTVHT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]methylscopolamine from recombinant human muscarinic M3 receptors expressed in CHO cells
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 286.42, ALogP 3.98, HBA 4, HBD 2, PSA 49.84, QED 0.86
Compound (SMILES): CCc1nc(N)nc(NCC(C)C)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: DBRMYPICDAFVBO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 453.61, ALogP 4.37, HBA 7, HBD 3, PSA 110, QED 0.44
Compound (SMILES): CCc1nc(N)nc(NCCO)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VSIYWZCDHWQCFF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS receptor by binding assay
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 441.56, ALogP 2.71, HBA 8, HBD 4, PSA 130.23, QED 0.4