lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21
InChIKey: HXEHCCYOTHDPPI-FJNPEDAXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.41, ALogP 1.17, HBA 5, HBD 3, PSA 111.1, QED 0.66
Compound (SMILES): C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21
InChIKey: HXEHCCYOTHDPPI-PDSMFRHLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 430.41, ALogP 1.17, HBA 5, HBD 3, PSA 111.1, QED 0.66
Compound (SMILES): O=C(NO)c1cccs1
InChIKey: XNSXTZGRPNUMTQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 143.17, ALogP 0.87, HBA 3, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): C[C@H](NC(=O)[C@H](O)c1cc(F)cc(F)c1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21
InChIKey: HXEHCCYOTHDPPI-UZCIPKQKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase assessed as reduction of amyloid beta level in H4 cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.41, ALogP 1.17, HBA 5, HBD 3, PSA 111.1, QED 0.66
Compound (SMILES): O=C(NO)c1ccsc1
InChIKey: HOCHMEPKLDRHQP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 143.17, ALogP 0.87, HBA 3, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): O=C(NO)c1cc2ccccc2s1
InChIKey: UGJNLGFANIDLSB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 193.23, ALogP 2.02, HBA 3, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): COC(=O)c1ccc2cc(C(=O)NO)sc2c1
InChIKey: JYJVHWSQAODEFJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.26, ALogP 1.81, HBA 5, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): O=C(NO)c1cc2ccc(Nc3ccccc3)cc2s1
InChIKey: BVQPMGLVTFNOBQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 284.34, ALogP 3.76, HBA 4, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): O=C(NO)c1cc2cc(Nc3ccccc3)ccc2s1
InChIKey: KYKXLBKLVPPGKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 284.34, ALogP 3.76, HBA 4, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): O=C(NO)c1cc2ccc(NCc3ccccc3)cc2s1
InChIKey: PXAZSFUSHCSCKL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 298.37, ALogP 3.63, HBA 4, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): O=C(NO)c1cc2cc(NCc3ccccc3)ccc2s1
InChIKey: FRPVZPQFZCMLSP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 298.37, ALogP 3.63, HBA 4, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): O=C(NO)c1cc2ccc(NCCc3ccccc3)cc2s1
InChIKey: QLDHUBIEBCPIAR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 312.39, ALogP 3.67, HBA 4, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=C(NO)c1cc2cc(NCCc3ccccc3)ccc2s1
InChIKey: RGCXWMAULSFLGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 312.39, ALogP 3.67, HBA 4, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=C(NO)c1cc2ccc(NC(c3ccccc3)c3ccccc3)cc2s1
InChIKey: OUFYTIFXFSVPRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 374.47, ALogP 5.22, HBA 4, HBD 3, PSA 61.36, QED 0.33
Compound (SMILES): O=C(Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1
InChIKey: QJLWKNGLLBHDQP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 312.35, ALogP 3.27, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2cc(C(=O)NO)sc2c1
InChIKey: ZZNJYJHJZHVNGK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 326.38, ALogP 3.2, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc2sc(C(=O)NO)cc2c1
InChIKey: RDENZOCZCDMMTB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 326.38, ALogP 3.2, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc2cc(C(=O)NO)sc2c1
InChIKey: OWYSRKYWXYUTDO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 340.4, ALogP 3.59, HBA 4, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1ccc2cc(C(=O)NO)sc2c1
InChIKey: FEGVBOWXHRVMSY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.37, ALogP 3.34, HBA 4, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc3cc(C(=O)NO)sc3c2)cc1
InChIKey: FVYCHEIFYJSSMR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.4, ALogP 3.21, HBA 5, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CCC(C(=O)Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1
InChIKey: RRHNDQPNOZYWGS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 354.43, ALogP 4.15, HBA 4, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): CC[C@H](C(=O)Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1
InChIKey: RRHNDQPNOZYWGS-HNNXBMFYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.43, ALogP 4.15, HBA 4, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1
InChIKey: RRHNDQPNOZYWGS-OAHLLOKOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 354.43, ALogP 4.15, HBA 4, HBD 3, PSA 78.43, QED 0.48
Compound (SMILES): O=C(NO)c1cc2ccc(CNc3ccccc3)cc2s1
InChIKey: WSKRZRQNERTJLR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 298.37, ALogP 3.63, HBA 4, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): O=C(NO)c1cc2cc(CNc3ccccc3)ccc2s1
InChIKey: NXBBDFAKVFOSKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 298.37, ALogP 3.63, HBA 4, HBD 3, PSA 61.36, QED 0.51
Compound (SMILES): O=C(NO)c1cc2ccc(CNCc3ccccc3)cc2s1
InChIKey: FCDNSAVJLIFCGL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.39, ALogP 3.31, HBA 4, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=C(NO)c1cc2cc(CNCc3ccccc3)ccc2s1
InChIKey: OCFWHANYMGBKSI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 312.39, ALogP 3.31, HBA 4, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): O=C(NO)c1cc2ccc(CNCCc3ccccc3)cc2s1
InChIKey: UALLGCWIGMYDLG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 326.42, ALogP 3.35, HBA 4, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): O=C(NO)c1cc2cc(CNCCc3ccccc3)ccc2s1
InChIKey: FNFUHXMZNGORQQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.42, ALogP 3.35, HBA 4, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): O=C(NCc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1
InChIKey: JQVJXWAPKIYOCA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 326.38, ALogP 2.95, HBA 4, HBD 3, PSA 78.43, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)NCc1ccc2cc(C(=O)NO)sc2c1
InChIKey: OTIYPRBKDBDLBG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 340.4, ALogP 2.88, HBA 4, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): NC(=O)c1csc(C[C@@H]2O[C@H](CNS(=O)(=O)CS(=O)(=O)NC[C@H]3O[C@@H](n4cnc5ncnc(N)c54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)n1
InChIKey: YXKGUPUWDNDYLE-OKEYGHNASA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMP-dehydrogenase type 1
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 679.72, ALogP -4.89, HBA 18, HBD 8, PSA 317.32, QED 0.09
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4S(C)(=O)=O)CC2)CC3)cc1
InChIKey: PJHHSGILIGVDLH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 523.62, ALogP 2.05, HBA 8, HBD 1, PSA 127.83, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN(C)C)CC2)CC3)cc1
InChIKey: QLIJAYGAJCPYAJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 502.62, ALogP 2.71, HBA 7, HBD 1, PSA 96.93, QED 0.53
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN4CCCC4)CC2)CC3)cc1
InChIKey: DPXWCKIVLONPSP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 528.66, ALogP 3.24, HBA 7, HBD 1, PSA 96.93, QED 0.51
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN4CCOCC4)CC2)CC3)cc1
InChIKey: HPKMQHKNHYQOFE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 544.66, ALogP 2.48, HBA 8, HBD 1, PSA 106.16, QED 0.49
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN4CCC[C@@H]4O)CC2)CC3)cc1
InChIKey: LJAOENIQJNXLHY-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 544.66, ALogP 2.56, HBA 8, HBD 2, PSA 117.16, QED 0.47
Compound (SMILES): CNCc1ccccc1N1CCC(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)CC1
InChIKey: YNFFFTKJHNMRSM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 488.59, ALogP 2.37, HBA 7, HBD 2, PSA 105.72, QED 0.53
Compound (SMILES): CCN(CC)Cc1ccccc1N1CCC(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)CC1
InChIKey: ITHCVPPZUXPRGP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 530.67, ALogP 3.49, HBA 7, HBD 1, PSA 96.93, QED 0.46
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN(C)C(C)=O)CC2)CC3)cc1
InChIKey: UVYVJQFOXZDFLB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 530.63, ALogP 2.63, HBA 7, HBD 1, PSA 114, QED 0.5
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4CN(C)S(C)(=O)=O)CC2)CC3)cc1
InChIKey: RYZNSPLDPMGHBQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 566.68, ALogP 2.04, HBA 8, HBD 1, PSA 131.07, QED 0.44
Compound (SMILES): COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(C2CCN(c4ccccc4S(N)(=O)=O)CC2)CC3)cc1
InChIKey: YJUJJFRSUPPGHE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 524.6, ALogP 1.29, HBA 8, HBD 2, PSA 153.85, QED 0.49
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN(C)C)CC2)cc1
InChIKey: HGTRHZWAYWVDSC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 501.55, ALogP 4.36, HBA 6, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN3CCCC3)CC2)cc1
InChIKey: DIWCSTDCMYQMNO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 527.59, ALogP 4.89, HBA 6, HBD 1, PSA 62.63, QED 0.47
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN3CCOCC3)CC2)cc1
InChIKey: GEZSGMSCSMDRCW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 543.59, ALogP 4.13, HBA 7, HBD 1, PSA 71.86, QED 0.48
Compound (SMILES): CNC(=O)c1cnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIKey: PRXVUGFMELNVTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 3848 nM (pChEMBL 5.420000076293945)
Descriptors: MW 317.39, ALogP 3.79, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCNC(=O)c1cnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIKey: BAXIFQMQEGUGGQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 2381 nM (pChEMBL 5.619999885559082)
Descriptors: MW 331.42, ALogP 4.18, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NC(C)C)nc2-c2ccc(C)cc2)cc1
InChIKey: IZKDGGVGSMLFPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 345.45, ALogP 4.57, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCCC(C)C)nc2-c2ccc(C)cc2)cc1
InChIKey: DGPFCWKIBMZBAP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 373.5, ALogP 5.2, HBA 3, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N(C)Cc3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: WDXOXGNQRSWJIY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 407.52, ALogP 5.7, HBA 3, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCC3CCCCC3)nc2-c2ccc(C)cc2)cc1
InChIKey: DDHZEEPBMPGQDU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 399.54, ALogP 5.74, HBA 3, HBD 1, PSA 54.88, QED 0.6
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCC3CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: XDASGFYZLKMNIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 357.46, ALogP 4.57, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCCCc3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: XTVZJIDRTVYPDT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 421.54, ALogP 5.79, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCCOc3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: NCUFVFKMLXNGGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 423.52, ALogP 5.24, HBA 4, HBD 1, PSA 64.11, QED 0.41
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NC(C)CCc3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: QEMSVWCTUIBXRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.57, ALogP 6.18, HBA 3, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCCCN(C)c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: GSQPIDJUEWDSGT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.59, ALogP 5.68, HBA 4, HBD 1, PSA 58.12, QED 0.35
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NC(C)COc3c(C)cccc3C)nc2-c2ccc(C)cc2)cc1
InChIKey: QFCWCCDMADRXKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.6, ALogP 6.24, HBA 4, HBD 1, PSA 64.11, QED 0.35
Compound (SMILES): CCC(COCc1ccccc1)NC(=O)c1cnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIKey: GHWMIFALBUZXQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 465.6, ALogP 6.15, HBA 4, HBD 1, PSA 64.11, QED 0.32
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NCCO)nc2-c2ccc(C)cc2)cc1
InChIKey: WWVFDPMLRYCXRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 347.42, ALogP 3.15, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)NC3Cc4ccccc4C3O)nc2-c2ccc(C)cc2)cc1
InChIKey: YGAKCSKFGGMSCU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.53, ALogP 4.82, HBA 4, HBD 2, PSA 75.11, QED 0.48
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@H](CO)CC(C)C)nc2-c2ccc(C)cc2)cc1
InChIKey: VHPXHLMBOHUIJE-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.53, ALogP 4.56, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@@H](CO)CC(C)C)nc2-c2ccc(C)cc2)cc1
InChIKey: VHPXHLMBOHUIJE-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 403.53, ALogP 4.56, HBA 4, HBD 2, PSA 75.11, QED 0.61
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@H](CO)C(C)C)nc2-c2ccc(C)cc2)cc1
InChIKey: SZQXUAARXDAMOZ-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 389.5, ALogP 4.17, HBA 4, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@@H](CO)C(C)C)nc2-c2ccc(C)cc2)cc1
InChIKey: SZQXUAARXDAMOZ-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 389.5, ALogP 4.17, HBA 4, HBD 2, PSA 75.11, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)c2cccn2C)n1
InChIKey: WZYBNQQLKSFDDM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 215.26, ALogP 1.98, HBA 3, HBD 1, PSA 46.92, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)c2nccn2C)n1
InChIKey: PLOPAYORLRVLIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 216.24, ALogP 1.38, HBA 4, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): CCCC(CO)NC(=O)c1cnc(-c2ccc(C)cc2)c(-c2ccc(C)cc2)n1
InChIKey: IIWGHQKHUOSNND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.5, ALogP 4.32, HBA 4, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3O)nc2-c2ccc(C)cc2)cc1
InChIKey: PPYVHWBOOKXYEF-IRLDBZIGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 401.51, ALogP 4.46, HBA 4, HBD 2, PSA 75.11, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2nccc3ccccc23)n1
InChIKey: VJEHZPOZSCLKAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 263.3, ALogP 3.19, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3cccc(C#N)c3)ccn2)n1
InChIKey: HRMHLVHCCJWMPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 314.35, ALogP 3.58, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3cccc(F)c3)ccn2)n1
InChIKey: VYWZDJNQEURUPG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.33, ALogP 3.84, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](C)CC[C@H]2CCCO)c(O)c1
InChIKey: SUYPZIRZCXPMMW-TXTKFYIRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 374.61, ALogP 6.93, HBA 2, HBD 2, PSA 40.46, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: WORIMYADZQJWOU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 410.5, ALogP 3.94, HBA 5, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3cc(F)cc(F)c3)ccn2)n1
InChIKey: CVBWBHLJBLFSFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 325.32, ALogP 3.98, HBA 3, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3cccc4ccccc34)ccn2)n1
InChIKey: XVYONOCLYXYBOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: DYONFTIPRKDILH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 412.47, ALogP 2.78, HBA 6, HBD 0, PSA 85.8, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Oc2cccc3cccnc23)cc1S(=O)(=O)N1CCOCC1
InChIKey: ZWVXCARJWQKEEI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 428.47, ALogP 2.48, HBA 7, HBD 0, PSA 95.03, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)c2cc(-c3ncccn3)ccn2)n1
InChIKey: JJVFJVGOVNYQEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 291.31, ALogP 2.49, HBA 5, HBD 1, PSA 80.66, QED 0.8
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: FKSCKADVXKOVHL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 396.47, ALogP 3.63, HBA 5, HBD 0, PSA 76.57, QED 0.5
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIKey: DJIGPRSZPSXIPZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 410.5, ALogP 4.02, HBA 5, HBD 0, PSA 76.57, QED 0.48
Compound (SMILES): O=C(Oc1cccc2cccnc12)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: POYHLPSNMADJRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 382.44, ALogP 3.24, HBA 5, HBD 0, PSA 76.57, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1
InChIKey: CYDFTQZJAGEURD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 1.87, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): COc1ccccc1OC(=O)c1ccc(C)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: ZVXTVNOSCVWRDF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 391.45, ALogP 2.24, HBA 6, HBD 0, PSA 82.14, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)Oc2ccccc2Br)cc1S(=O)(=O)N1CCOCC1
InChIKey: LKVVDEMKJBMVCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 440.32, ALogP 3, HBA 5, HBD 0, PSA 72.91, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccc3)cn2)n1
InChIKey: RDRCRZMPPOKVOV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.34, ALogP 3.7, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc3cnccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: VNTJNTWECDSKEC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 409.51, ALogP 3.97, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCCC1
InChIKey: QSNRCGNYLFXFOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 358.46, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)Nc2cccc(C)n2)nc1
InChIKey: SKEGGPKGLLNRKF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 319.36, ALogP 3.71, HBA 4, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1
InChIKey: FSSJQMKVADSYKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.49, ALogP 3.73, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(-c3ccccn3)cn2)n1
InChIKey: AYAQMMIYEDUQLD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 290.33, ALogP 3.1, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)nc1
InChIKey: MIWLZYLGNNNLCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.48, ALogP 3.13, HBA 4, HBD 1, PSA 79.37, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(F)c2)cc1S(=O)(=O)N1CCCCC1
InChIKey: GUQQKXFNVGXNPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 376.45, ALogP 3.56, HBA 3, HBD 1, PSA 66.48, QED 0.89
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)N1CCCC1
InChIKey: NPWWBOWOGILZMA-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.44, ALogP 3.03, HBA 3, HBD 1, PSA 66.48, QED 0.93
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: AWLTZAQBCIRMSH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 3.12, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): Nc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1
InChIKey: QTYJUQRMKMPJND-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.45, ALogP 2.7, HBA 4, HBD 2, PSA 92.5, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: GCUYAWPJTIMKNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 408.91, ALogP 3.86, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1
InChIKey: VBFCYYGBKWFUMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.45, ALogP 2.14, HBA 5, HBD 1, PSA 99.5, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1S(=O)(=O)N1CCOCC1
InChIKey: HASYDUIFQCRDMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.53, ALogP 4.06, HBA 5, HBD 1, PSA 84.94, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1cccc2ccccc12
InChIKey: QGNNSBSMEXYMLW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 430.91, ALogP 3.77, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1
InChIKey: GKCBNNYYHQNJLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.85, ALogP 2.61, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Cl
InChIKey: ZMGVNZVNVKVIJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human recombinant CB1 receptor
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.3, ALogP 3.27, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@@H]3CCCC[C@@H]3CO)nc2-c2ccc(C)cc2)cc1
InChIKey: HQKXFIJHBIYHNR-FGZHOGPDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 415.54, ALogP 4.71, HBA 4, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@@H]3CCCC[C@H]3CO)nc2-c2ccc(C)cc2)cc1
InChIKey: HQKXFIJHBIYHNR-FCHUYYIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.54, ALogP 4.71, HBA 4, HBD 2, PSA 75.11, QED 0.63
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@@H](CC(C)C)C(N)=O)nc2-c2ccc(C)cc2)cc1
InChIKey: CEOURMOBIKELEG-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 416.53, ALogP 4.06, HBA 4, HBD 2, PSA 97.97, QED 0.61
Compound (SMILES): Cc1ccc(-c2ncc(C(=O)N[C@@H](C(N)=O)c3ccccc3)nc2-c2ccc(C)cc2)cc1
InChIKey: BJNXBPDMKWOHSJ-RUZDIDTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 436.52, ALogP 4.38, HBA 4, HBD 2, PSA 97.97, QED 0.47
Compound (SMILES): CC(C)C[C@@H](CO)NC(=O)c1cnc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1
InChIKey: IQWPULXCADODAK-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.36, ALogP 5.25, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIKey: CMMQJXFGOBKVCU-LJAQVGFWSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Displacement of [125I]hCG from LH receptor
Measurement: Ki = 0.311 nM (pChEMBL 9.510000228881836)
Descriptors: MW 539.68, ALogP 4.86, HBA 6, HBD 3, PSA 123.13, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2CCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIKey: CFVFFYOLJYMMHI-LJAQVGFWSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 539.68, ALogP 4.86, HBA 6, HBD 3, PSA 123.13, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIKey: QFMMOOQLQZAENK-MHZLTWQESA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 511.63, ALogP 4.08, HBA 6, HBD 3, PSA 123.13, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3cc4ccccc4cn3)cc2-c2cccc(C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)c2)cc1
InChIKey: KEUNWJNSNZWHBS-UMSFTDKQSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 609.73, ALogP 6.58, HBA 6, HBD 3, PSA 123.13, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2NCCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIKey: OKNJBMTYKPDTNW-MHZLTWQESA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 540.67, ALogP 4.34, HBA 7, HBD 4, PSA 135.16, QED 0.21
Compound (SMILES): CC(C)(C)Oc1ccc(C[C@H](NC(=O)CCCCNc2cc(-c3cccnc3)nn2-c2ccc(C(C)(C)C)cc2)C(N)=O)cc1
InChIKey: KHJHZZSDLXONLB-HKBQPEDESA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 610.8, ALogP 6.2, HBA 7, HBD 3, PSA 124.16, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2NCCCCCC(=O)N[C@H](C(N)=O)c2ccc(O)cc2)cc1
InChIKey: KOCFRHIRGKMAQY-PMERELPUSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 554.7, ALogP 5.25, HBA 7, HBD 4, PSA 135.16, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3ccccn3)cc2NCCCCCC(=O)N[C@@H](Cc2cccc(O)c2)C(N)=O)cc1
InChIKey: GRRMAMAFZKOWNW-LJAQVGFWSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 568.72, ALogP 5.12, HBA 7, HBD 4, PSA 135.16, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3ccncc3)cc2CCCCC(=O)N[C@H](CC(N)=O)Cc2ccccc2)cc1
InChIKey: MXIQCLJJKQXKPD-MHZLTWQESA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 537.71, ALogP 5.55, HBA 5, HBD 2, PSA 102.9, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(-n2nc(-c3cccnc3)cc2CCCCC(=O)NCCc2ccc(O)cc2)cc1
InChIKey: FBHMIJXMQILCLS-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Agonist activity at human LH receptor expressed in CHO cells assessed as production of cAMP after 60 mins by SPA
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.66, ALogP 6.01, HBA 5, HBD 2, PSA 80.04, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1ccc(O)cc1)C(=O)N2
InChIKey: JGSMCYNBVCGIHC-NTUHNPAUSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in mouse NIH3T3MEN2A cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 297.31, ALogP 2.9, HBA 4, HBD 2, PSA 67.79, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1ccc(NC(=O)Nc3ccccc3)cc1)C(=O)N2
InChIKey: NWJKFFFSFYKXFX-XDHOZWIPSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in mouse NIH3T3MEN2A cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.45, ALogP 4.84, HBA 4, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1ccc(NC(=O)Nc3ccc(O)cc3)cc1)C(=O)N2
InChIKey: WXRHMJVNURARCX-YBFXNURJSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in mouse NIH3T3MEN2A cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.45, ALogP 4.55, HBA 5, HBD 4, PSA 108.92, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(/C=C3/C(=O)Nc4cc(OC)c(OC)cc43)cc2)cc1
InChIKey: HOUACFMRDZQBJS-UDWIEESQSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in mouse NIH3T3MEN2A cells
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 445.48, ALogP 4.85, HBA 5, HBD 3, PSA 97.92, QED 0.47
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1ccc(NC(=O)N3CCN(C)CC3)cc1)C(=O)N2
InChIKey: XEQFBGHRXXOZOP-LDADJPATSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET in mouse NIH3T3MEN2A cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 422.49, ALogP 2.98, HBA 5, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): CC(C)(Oc1cccc(CN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: BAUUYHPDJJBWOY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.5, ALogP 5.16, HBA 6, HBD 1, PSA 85.03, QED 0.36
Compound (SMILES): CC(C)(Oc1cccc(CCN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: SCYOVPVNCHEKBS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 460.53, ALogP 5.2, HBA 6, HBD 1, PSA 85.03, QED 0.33
Compound (SMILES): CC(C)(Oc1cccc(CCCN(CCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: BKNGSAABXGNYMZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 474.56, ALogP 5.59, HBA 6, HBD 1, PSA 85.03, QED 0.29
Compound (SMILES): CC(C)(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: KJPDQWIITYYRJG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.29
Compound (SMILES): O=C(O)COc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1
InChIKey: IVVVSXVTGKNWNE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.48, ALogP 4.77, HBA 6, HBD 1, PSA 85.03, QED 0.34
Compound (SMILES): CC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: SNZAYMMZFUAOCQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 446.5, ALogP 5.16, HBA 6, HBD 1, PSA 85.03, QED 0.32
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: OHMRDPQUJCZKEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.53, ALogP 5.55, HBA 6, HBD 1, PSA 85.03, QED 0.28
Compound (SMILES): CC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: CMWSHFQRDBTTGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 460.53, ALogP 5.2, HBA 6, HBD 1, PSA 85.03, QED 0.29
Compound (SMILES): CCC(Oc1cccc(CCN(CCCOc2ccccc2)c2nc3ccccc3o2)c1)C(=O)O
InChIKey: ZXGVZFWJJZQPQY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.56, ALogP 5.59, HBA 6, HBD 1, PSA 85.03, QED 0.25
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3cc(F)ccc3o2)c1)C(=O)O
InChIKey: SZSLEUWJFXSNBT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26
Compound (SMILES): CCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccc(F)cc3o2)c1)C(=O)O
InChIKey: APAKBHWQTPHETC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human recombinant PPARalpha by GAL4 transactivation assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478.52, ALogP 5.68, HBA 6, HBD 1, PSA 85.03, QED 0.26