lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)OC(=O)NCc1cn([C@H]2C[C@@H](C(=O)N3CCCC3)N(C(=O)OCc3ccccc3)C2)nn1
InChIKey: LWHMUBUYHQTDMK-SFTDATJTSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Mus musculus
UniProt: P97321
Assay: Inhibition of mouse recombinant FAP expressed in HEK293 cells assessed as pNA release from Ala-Pro-p-nitroanilide pre-incubated with enzyme for 15 mins prior to substrate addition by fluorescence technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.58, ALogP 2.88, HBA 8, HBD 1, PSA 118.89, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: ZOSNPKYKQJPYEO-FDISYFBBSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human recombinant PACE4 expressed in drosophila schneider 2 cells using pyroGlu-Arg-Thr-Lys-Arg-AMC as substrate after 1 hr
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1051.39
Compound (SMILES): O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CCC1
InChIKey: SZQOXFDYAUHBOI-AKSATJCXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 by HPLC assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 426.56, ALogP 3, HBA 6, HBD 3, PSA 96.37, QED 0.67
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: MRIOGKRJKDBCOA-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 475.54, ALogP 6.29, HBA 4, HBD 1, PSA 62.3, QED 0.48
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: SZFPLTZHLNJOFR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 501.45, ALogP 6.19, HBA 4, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(S(C)(=O)=O)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: JQRBMCDLOPKBNY-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 511.55, ALogP 4.57, HBA 6, HBD 1, PSA 96.44, QED 0.55
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(OC(F)(F)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: RWXBWHDWCFBJCW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 517.45, ALogP 6.07, HBA 5, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)F)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: STBFLXWLGPWFDW-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 493.53, ALogP 6.37, HBA 4, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C#N)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: PCFYUZVQRMZFEB-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 500.55, ALogP 5.97, HBA 5, HBD 1, PSA 86.09, QED 0.48
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)C1=NC(C(C)(C)C)C=[S+]1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: JJIIBXATOPZYHM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497.59, ALogP 4.78, HBA 5, HBD 1, PSA 74.66, QED 0.45
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(F)(F)F)s1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: XVQFCORZELNGNH-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 507.48, ALogP 6.25, HBA 5, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1csc(C(F)(F)F)c1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: KKZDYVMERDWSLD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 507.48, ALogP 6.25, HBA 5, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cccnc1N2
InChIKey: BHOCTOJSYIHUDO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.57, ALogP 5.45, HBA 4, HBD 1, PSA 62.3, QED 0.6
Compound (SMILES): Cc1ccc2c(n1)Nc1ccc(C)c(C)c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: VZELSPNRKZDDGT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 435.59, ALogP 5.76, HBA 4, HBD 1, PSA 62.3, QED 0.56
Compound (SMILES): Cc1noc(-c2ccc3c(c2)c2c(n3CCCSc3cc(F)cc(F)c3)CCCC2)n1
InChIKey: GZGZYDZBSNEDTO-UHFFFAOYSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTV0
Assay: Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human HuH7.5 cells by luciferase reporter gene assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 439.53, ALogP 6.34, HBA 5, HBD 0, PSA 43.85, QED 0.26
Compound (SMILES): Cc1ncoc1C(=O)N1CC2CNCC2C1
InChIKey: ILRKKMGSYJDPCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 221.26, ALogP 0.27, HBA 4, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): O=C(c1cccnc1)N1CC2CNCC2C1
InChIKey: OBNXTCCIBTVPPH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccn1)N1CC2CNCC2C1
InChIKey: KPURMDWMUNJNJZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 217.27, ALogP 0.37, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC2C1
InChIKey: FPPMNAOECAYTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 216.28, ALogP 0.98, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC3C2)cc1
InChIKey: LMURERRHDMDFGM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 246.31, ALogP 0.99, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)N1CC2CNCC2C1
InChIKey: OWQGYUFKEMELBK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 308.38, ALogP 2.77, HBA 3, HBD 1, PSA 41.57, QED 0.95
Compound (SMILES): O=C(c1ccccc1)N1CC2CNCC(C2)C1
InChIKey: BNXKZZZGHZDNKA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 230.31, ALogP 1.37, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccc(C(=O)N2CC3CNCC(C3)C2)cc1
InChIKey: QVUMHMHDZSGOQN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 260.34, ALogP 1.38, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): O=C(c1ccncc1)N1CC2CNCC(C2)C1
InChIKey: OWGALOIRPXUFMD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 231.3, ALogP 0.76, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CC2CNC(C2)C1
InChIKey: SXXVFTHHNPFWFL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 217.27, ALogP 0.52, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC2C1
InChIKey: YRJXIUNIRVSCPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC2C1
InChIKey: PLQXXAVXCSTSDP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC2C1
InChIKey: WXFJHDPNAFRAND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 224.24, ALogP 0.71, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC2C1
InChIKey: GTUIQNHJSXQMKW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC2C1
InChIKey: HLOGNWFNJMJTFF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC2C1
InChIKey: XXKYVKOMLITFKH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 240.69, ALogP 1.22, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC2C1
InChIKey: GGPRUUQFBUCJMT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC2C1
InChIKey: NMIYWOZAHQVTIW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC2C1
InChIKey: CRCWSASAEVRBQR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 285.14, ALogP 1.33, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): N#Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: HSPGCGUPFQHASA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1coc(C(=O)N2CC3CNCC3C2)c1
InChIKey: FEXICIZLMMJVEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: ZJSCNDMSVCKOLZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 231.25, ALogP 0.44, HBA 4, HBD 1, PSA 69.27, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIKey: VGHRMGBKIWAGMS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC2C1
InChIKey: XCORZZYKCQYSQJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 220.27, ALogP 0.88, HBA 3, HBD 1, PSA 45.48, QED 0.76
Compound (SMILES): O=C(c1ccc(F)o1)N1CC2CNCC(C2)C1
InChIKey: YTKDGWHLDZNCMB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1cc(F)co1)N1CC2CNCC(C2)C1
InChIKey: OWGROKMAKCBXPP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1occc1F)N1CC2CNCC(C2)C1
InChIKey: ZAVZYZZLAYQHQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 238.26, ALogP 1.1, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(Cl)o1)N1CC2CNCC(C2)C1
InChIKey: AFIZEQKQIKDZQH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Partial agonist activity at alpha4beta2 nAChR in human SH-EP1 cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1cc(Cl)co1)N1CC2CNCC(C2)C1
InChIKey: UBBGAHHMACAFKM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1occc1Cl)N1CC2CNCC(C2)C1
InChIKey: WYTGRFGLIURWGC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 254.72, ALogP 1.61, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(c1ccc(Br)o1)N1CC2CNCC(C2)C1
InChIKey: NEWJHZNVOKNDPN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1cc(Br)co1)N1CC2CNCC(C2)C1
InChIKey: YLTFIHQASWBABS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): O=C(c1occc1Br)N1CC2CNCC(C2)C1
InChIKey: MTYYINDDZCLHDE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.17, ALogP 1.72, HBA 3, HBD 1, PSA 45.48, QED 0.86
Compound (SMILES): N#Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIKey: VTZZSDWXGJOEAU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): N#Cc1coc(C(=O)N2CC3CNCC(C3)C2)c1
InChIKey: MVICTLGKGURDRL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): N#Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
InChIKey: FUTCURITYYGPTL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 245.28, ALogP 0.83, HBA 4, HBD 1, PSA 69.27, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)N2CC3CNCC(C3)C2)o1
InChIKey: ORHMDEPRGDBBCN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in CHO cells assessed as calcium flux by calcium4-based FLIPR assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): Cc1ccoc1C(=O)N1CC2CNCC(C2)C1
InChIKey: FDNXWEUROWLDDO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 1.27, HBA 3, HBD 1, PSA 45.48, QED 0.8
Compound (SMILES): O=C(c1ccc(F)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: SCQZRFDFSKEVKQ-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 224.24, ALogP 0.85, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccc(Cl)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: XLPXWVVFGRJJCY-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.69, ALogP 1.37, HBA 3, HBD 1, PSA 45.48, QED 0.81
Compound (SMILES): O=C(c1ccc(Br)o1)N1C[C@H]2CN[C@@H](C2)C1
InChIKey: KPCBJGYPNGGQFN-SFYZADRCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.14, ALogP 1.48, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1ccc(F)o1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: SCQZRFDFSKEVKQ-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.24, ALogP 0.85, HBA 3, HBD 1, PSA 45.48, QED 0.77
Compound (SMILES): O=C(c1ccc(Br)o1)N1C[C@@H]2CN[C@H](C2)C1
InChIKey: KPCBJGYPNGGQFN-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 285.14, ALogP 1.48, HBA 3, HBD 1, PSA 45.48, QED 0.85
Compound (SMILES): O=C(c1ccoc1)N1CC2CNCC2C1
InChIKey: KIUXROKMRBBOBZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 206.25, ALogP 0.57, HBA 3, HBD 1, PSA 45.48, QED 0.73
Compound (SMILES): O=C(c1ncco1)N1CC2CNCC2C1
InChIKey: CWYMBKHGVCNXNE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]epibatidine from human alpha7 nAChR expressed in CHO cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 207.23, ALogP -0.03, HBA 4, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): CC1(C)C(=O)N(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIKey: AGMOFKKOVMRGAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4A receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 433.52, ALogP 2.41, HBA 5, HBD 2, PSA 82.11, QED 0.76
Compound (SMILES): CC(C)n1c(=O)n(C(=O)NCC2CCN(CC3(O)CCOCC3)CC2)c2cc(F)ccc21
InChIKey: SOPZQKVIRRZVRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human 5HT4A receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 448.54, ALogP 2.33, HBA 7, HBD 2, PSA 88.73, QED 0.73
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1
InChIKey: JZWXMCPARMXZQV-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 341.41, ALogP 3.64, HBA 3, HBD 3, PSA 81.67, QED 0.53
Compound (SMILES): O=C(O)c1cc(-c2cccc(COc3ccc4c(=O)n(C5CC5)sc4c3)c2)ccc1Cl
InChIKey: RBQZSTHTHNKFHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 451.93, ALogP 6, HBA 5, HBD 1, PSA 68.53, QED 0.39
Compound (SMILES): COc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIKey: BUZSAAKSFZMGDU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Agonist activity at rat mGlu6R expressed in HEK293 cells co-expressing GIRK channels by thallium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 457.53, ALogP 5.54, HBA 4, HBD 1, PSA 76.07, QED 0.5
Compound (SMILES): O=C(O)c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIKey: PPCUNFCLHSRGJB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGlu5R expressed in HEK293 cells co-expressing GIRK channels by calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.92, ALogP 6.27, HBA 2, HBD 1, PSA 57.61, QED 0.53
Compound (SMILES): CO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: XSKVQIBZHKGXKX-QVDUQQMDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 501.03, ALogP 5.46, HBA 5, HBD 1, PSA 54.82, QED 0.52
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CUQFOTQJZNKDLP-LMUOQGPPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 8.42 nM (pChEMBL 8.069999694824219)
Descriptors: MW 577.12, ALogP 7.03, HBA 5, HBD 1, PSA 54.82, QED 0.27
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OC/C=C/c5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: DWLGMXSQIHCWQW-ZMEWCLFHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 3.74 nM (pChEMBL 8.430000305175781)
Descriptors: MW 603.16, ALogP 7.54, HBA 5, HBD 1, PSA 54.82, QED 0.24
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: ZZANZGQVTYIQHJ-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 605.18, ALogP 7.46, HBA 5, HBD 1, PSA 54.82, QED 0.21
Compound (SMILES): CO[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: QKDLBYSWRHMFOW-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 27.99 nM (pChEMBL 7.550000190734863)
Descriptors: MW 460.96, ALogP 4.68, HBA 5, HBD 1, PSA 54.82, QED 0.6
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OCc2ccccc2)[C@H]1C5
InChIKey: YYSCTYIWGJPHIQ-OUDZLNJNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in rat/mouse NG108-15 cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 537.06, ALogP 6.25, HBA 5, HBD 1, PSA 54.82, QED 0.33
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC/C=C/c2ccccc2)[C@H]1C5
InChIKey: SHNLAVNKNFYRDC-YKYMNFOOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 563.1, ALogP 6.76, HBA 5, HBD 1, PSA 54.82, QED 0.29
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIKey: AQMQWKFSMIRRJA-OGICNVKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 565.11, ALogP 6.68, HBA 5, HBD 1, PSA 54.82, QED 0.26
Compound (SMILES): O=C(O[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1
InChIKey: HXFWRSDQHGMADM-VHZJUZHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 591.11, ALogP 6.67, HBA 6, HBD 1, PSA 71.89, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)O[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: RDEXMUKWTMRQJX-WGKBJPKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 605.13, ALogP 6.6, HBA 6, HBD 1, PSA 71.89, QED 0.25
Compound (SMILES): O=C(CCc1ccccc1)O[C@@]12Cc3cc(-c4ccc(Cl)cc4)cnc3[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: WTQCCWURXMRMMY-GBYFWFCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 619.16, ALogP 6.99, HBA 6, HBD 1, PSA 71.89, QED 0.23
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC(=O)c2ccccc2)[C@H]1C5
InChIKey: ZCLDNSPFEQSCIU-YIAOTGBYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 551.04, ALogP 5.89, HBA 6, HBD 1, PSA 71.89, QED 0.32
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC(=O)Cc2ccccc2)[C@H]1C5
InChIKey: JUNNRNPPDPOZCZ-WDJKZLNSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in rat/mouse NG108-15 cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.07, ALogP 5.82, HBA 6, HBD 1, PSA 71.89, QED 0.31
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(OC(=O)CCc2ccccc2)[C@H]1C5
InChIKey: IJYIYBWQZQDHRW-JJVQHPENSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in rat/mouse NG108-15 cells assessed as [35S]GTPgammaS binding by scintillation counting analysis
Measurement: EC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 579.1, ALogP 6.21, HBA 6, HBD 1, PSA 71.89, QED 0.28
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C=C4[C@@H](C2)N(CC2CC2)CC[C@]431
InChIKey: LXRZGNKCLQFJJB-MGONOCMRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human delta opioid receptor expressed in CHO cells by scintillation counting analysis
Measurement: Ki = 2.71 nM (pChEMBL 8.569999694824219)
Descriptors: MW 468.98, ALogP 5.92, HBA 4, HBD 1, PSA 45.59, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
InChIKey: YJAIZWWQRYKSON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.59, ALogP 5.02, HBA 5, HBD 1, PSA 59.39, QED 0.42
Compound (SMILES): COCc1ccc(CCN2CCC(COc3nc4ccccc4c4cn(C)cc34)CC2)cc1
InChIKey: MIVZTSHUBPAZML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.59, ALogP 5.21, HBA 5, HBD 0, PSA 39.52, QED 0.37
Compound (SMILES): Cn1cc2c(OCC3CCN(CCc4ccc(CO)cc4)CC3)nc3ccccc3c2c1
InChIKey: KVVCXQIQAOOKFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 429.56, ALogP 4.55, HBA 5, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): Cn1cc2c(OCC3CCN(CCc4ccc(C(=O)O)cc4)CC3)nc3ccccc3c2c1
InChIKey: IFTYDPUNZQSRIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 4.76, HBA 5, HBD 1, PSA 67.59, QED 0.45
Compound (SMILES): Cl.Cn1cc2c(OCC3CCN(CCc4ccc(N)cc4)CC3)nc3ccccc3c2c1
InChIKey: HCLZCRVBUJUVCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 414.55, ALogP 4.64, HBA 5, HBD 1, PSA 56.31, QED 0.47
Compound (SMILES): Cl.Cn1cc2c(OCC3CCN(CCN4CCOCC4)CC3)nc3ccccc3c2c1
InChIKey: ITWQLJSVTWOWID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 408.55, ALogP 3.15, HBA 6, HBD 0, PSA 42.76, QED 0.63
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCNS(C)(=O)=O)CC2)c2ccccc21.Cl
InChIKey: PWUGNONLYJKVEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H](1-(2-(methylsulfonamido)ethyl)piperidin-4-yl)methyl 1-methyl-1H-indole-3-carboxylate from human 5HT4R expressed in HEK293 cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 421.57, ALogP 1.61, HBA 6, HBD 2, PSA 96.33, QED 0.68
Compound (SMILES): CC(C)n1nc(C(=O)NCC2CCN(CCc3ccc(C(=O)O)cc3)CC2)c2ccccc21
InChIKey: IIDIAHIVYVSCHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2AR expressed in CHOK1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.57, ALogP 4, HBA 5, HBD 2, PSA 87.46, QED 0.54
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-BDTNDASRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 45 mins by TR-FRET method based LANCE cAMP assay
Measurement: EC50 = 83.81 nM (pChEMBL 7.079999923706055)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): O=C(Cc1ccccc1)NC(/C=C/c1ccccc1)NC(=O)Cc1ccccc1
InChIKey: GHXDMEJUWJMZGJ-WUKNDPDISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 384.48, ALogP 3.74, HBA 2, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)c2ccccc2)NC(=O)c2ccccc2)cc1
InChIKey: GATBUFYBPKIZIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.51, ALogP 4.39, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)CCc2ccccc2)NC(=O)CCc2ccccc2)cc1
InChIKey: JWKFSYCFDRPJBG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.62, ALogP 5.03, HBA 3, HBD 2, PSA 61.44, QED 0.38
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)/C=C/c2ccccc2)NC(=O)/C=C/c2ccccc2)cc1
InChIKey: CWBKXVQNZUWMHA-YHARCJFQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.59, ALogP 5.19, HBA 3, HBD 2, PSA 61.44, QED 0.33
Compound (SMILES): CCCCCC(NC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: QMHIUPMARAOPEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.48, ALogP 3.61, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)C(C)C)NC(=O)C(C)C)cc1
InChIKey: XSQCJDUSTSBDCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.48, ALogP 3.08, HBA 3, HBD 2, PSA 61.44, QED 0.72
Compound (SMILES): CCN(CC)c1ccc(C(NC(=O)C(C)(C)C)NC(=O)C(C)(C)C)cc1
InChIKey: UGKLCDRWUKCSAK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.53, ALogP 3.86, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): CCCCC(=O)NC(NC(=O)CCCC)c1ccc(N(CC)CC)cc1
InChIKey: NXSGZPGJDDGAMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.53, ALogP 4.14, HBA 3, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): CCCCCCCC(=O)NC(NC(=O)CCCCCCC)c1ccc(N(CC)CC)cc1
InChIKey: LBECOWQHZRITHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.69, ALogP 6.48, HBA 3, HBD 2, PSA 61.44, QED 0.2
Compound (SMILES): CCCCCCCCCC(=O)NC(NC(=O)CCCCCCCCC)c1ccc(N(CC)CC)cc1
InChIKey: XENQYGFRJPYFJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.8, ALogP 8.05, HBA 3, HBD 2, PSA 61.44, QED 0.12
Compound (SMILES): Cc1ccc(C(NC(=O)Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: TUILVEAESIDKOI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.36, ALogP 5.02, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): COc1ccc(C(NC(=O)Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: NECWYJYYSPOXIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.36, ALogP 4.72, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccccc1C(F)(F)F
InChIKey: QAWJANLNVVBENN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.33, ALogP 5.73, HBA 2, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: WJYJXBAVHNQGLP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.33, ALogP 5.73, HBA 2, HBD 2, PSA 58.2, QED 0.41
Compound (SMILES): O=C(Cc1ccccc1)NC(CCc1ccccc1)NC(=O)Cc1ccccc1
InChIKey: MDVGMAPEPUWGRF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 386.5, ALogP 3.66, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): CCCCN(CCCC)c1ccc(C(NC(=O)Cc2ccccc2)NC(=O)Cc2ccccc2)cc1
InChIKey: QTZWTHJJQQMEJE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 485.67, ALogP 5.81, HBA 3, HBD 2, PSA 61.44, QED 0.28
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: SYMRBWZZAMFPMN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 553.71, ALogP 6.61, HBA 3, HBD 2, PSA 61.44, QED 0.17
Compound (SMILES): O=C(Cc1ccccc1)NC(NC(=O)Cc1ccccc1)c1ccc(N2CCCCC2)cc1
InChIKey: YEGILKGBPDUDEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 441.58, ALogP 4.39, HBA 3, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)NC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: NQQRRINIHNBRSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in CHO cells incubated for 1 hr
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.78, ALogP 5.36, HBA 2, HBD 2, PSA 58.2, QED 0.47