lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCN(CCO)CC1
InChIKey: ZVJWWQYNYFOGEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 585.62, ALogP 3.81, HBA 6, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): O=C(NCCc1ccccc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZPAUJHVQYHXFCE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.01, ALogP 4.82, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): O=C(NCCO)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XJLKKOARNFMGDX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 4488 nM (pChEMBL 5.349999904632568)
Descriptors: MW 424.91, ALogP 2.57, HBA 5, HBD 2, PSA 95.94, QED 0.74
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IRVIFZNFLNBCIZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 2959 nM (pChEMBL 5.53000020980835)
Descriptors: MW 515.98, ALogP 4.68, HBA 6, HBD 1, PSA 118.85, QED 0.36
Compound (SMILES): O=C(NCCCN1CCCC1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XMVXRDVOJDNQTO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 492.04, ALogP 4.06, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): CCN(CCCN1CCCC1)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HPOLURHHABJCJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 520.1, ALogP 4.79, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): CN1CCCC1CCNC(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LCGHSPJRPTUKNI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 492.04, ALogP 4.06, HBA 5, HBD 1, PSA 78.95, QED 0.63
Compound (SMILES): CCN(CCC1CCCN1C)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AHSDNIAHOYAMKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 520.1, ALogP 4.79, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): O=C(NCc1ccncc1)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LZALKIBDKKXPNW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 471.97, ALogP 4.17, HBA 5, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): CCN(Cc1ccncc1)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VRWJKFCKLCSQPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 500.02, ALogP 4.9, HBA 5, HBD 0, PSA 79.81, QED 0.46
Compound (SMILES): CCN(Cc1ccnc(N)c1)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: SPIOBNKVXQIRNR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 515.04, ALogP 4.49, HBA 6, HBD 1, PSA 105.83, QED 0.5
Compound (SMILES): CCCN1CCN(C(=O)OCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: IUSSQNDJHZUQPS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 492.04, ALogP 4.01, HBA 5, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(CCO)CC1
InChIKey: CUJOYIIUBNBHOL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.01, ALogP 2.6, HBA 6, HBD 1, PSA 90.39, QED 0.66
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: LUILOZMCUXFBLL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 532.11, ALogP 4.94, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): NC1CCN(C(=O)OCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ALKPVBIUIDGGPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.99, ALogP 3.41, HBA 5, HBD 1, PSA 92.94, QED 0.75
Compound (SMILES): CN(C)C1CCN(C(=O)OCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: OMLZOUCHAGNANH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 492.04, ALogP 4.01, HBA 5, HBD 0, PSA 70.16, QED 0.63
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCC2)CC1
InChIKey: XQSRQSRXBJQEKG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 518.08, ALogP 4.55, HBA 5, HBD 0, PSA 70.16, QED 0.58
Compound (SMILES): O=C(OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCCC2)CC1
InChIKey: QVZYXZXMHHINRJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 546.13, ALogP 5.33, HBA 5, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): O=C(OCC1CCc2c(F)cc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: HBGHSOQXDLWDPG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.09, ALogP 5.22, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): O=C(OCC1CCc2c(F)ccc(F)c2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SLJGZZWFAUNAKU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 568.09, ALogP 5.22, HBA 5, HBD 0, PSA 70.16, QED 0.5
Compound (SMILES): O=C(OCC1CCc2cc(F)ccc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: ONCGWUSDKWZDEA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.1, ALogP 5.08, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): O=C(OCC1CCc2ccc(F)cc2N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: PHVSXWGGJQKCLX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of Gamma-secretase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 550.1, ALogP 5.08, HBA 5, HBD 0, PSA 70.16, QED 0.52
Compound (SMILES): CC(C)(OC(=O)N1CCC(N2CCCCC2)CC1)C1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: HSHATGMVTYSDEB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 606.2, ALogP 6.63, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): O=C(OCC1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cell membranes
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(O)(C2CC2)CC1
InChIKey: CCEXTQUWIPKZIM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 577.12, ALogP 5.67, HBA 5, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): CCCC1(O)CCN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: APDXGFXHWZTIAN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 579.13, ALogP 6.06, HBA 5, HBD 1, PSA 87.15, QED 0.43
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCC(F)(F)CC2)CC1
InChIKey: HSJXMFJMCVMAKI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 640.17, ALogP 6.63, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CCCCC1)C2
InChIKey: GAQORKDLFMWTDF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 630.23, ALogP 6.91, HBA 5, HBD 0, PSA 70.16, QED 0.35
Compound (SMILES): CCC(CO)NC1CC2CCC(C1)N2C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: XEAMFNQXXHLSLU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 634.21, ALogP 5.79, HBA 6, HBD 2, PSA 99.18, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1C2CCC1CC(N1CC[C@@H](O)C1)C2
InChIKey: AWDGOLBDZGNTFZ-PIXCRGMLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 632.2, ALogP 5.49, HBA 6, HBD 1, PSA 90.39, QED 0.45
Compound (SMILES): CC1CN(C(=O)OC2(C3CCCC(c4cccc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC(C)N1
InChIKey: UTHMUINLECVICV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 120.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 550.1, ALogP 5.12, HBA 5, HBD 1, PSA 78.95, QED 0.56
Compound (SMILES): O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: IRYDPZOKPJBEFP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 566.1, ALogP 4.04, HBA 6, HBD 1, PSA 90.39, QED 0.54
Compound (SMILES): C[C@H]1CN(CCO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MFDZSGSRFDWNEW-WOEOTAOXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 580.12, ALogP 4.43, HBA 6, HBD 1, PSA 90.39, QED 0.52
Compound (SMILES): C[C@H]1CN(C(C)(CO)CO)CCN1C(=O)OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: RMMNMQOLNRMZRW-HTFLBPPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 624.18, ALogP 4.18, HBA 7, HBD 2, PSA 110.62, QED 0.45
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: HFCBNESMBVZUHP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 622.18, ALogP 6.52, HBA 5, HBD 0, PSA 70.16, QED 0.37
Compound (SMILES): C[C@H]1CNCCN1C(=O)OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: MZLHBHJWAVLXBF-XWFFHEKESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 153.5 nM (pChEMBL 6.809999942779541)
Descriptors: MW 554.06, ALogP 4.87, HBA 5, HBD 1, PSA 78.95, QED 0.57
Compound (SMILES): CC(C)N1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: QRUVSTZLYGAOFS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 582.11, ALogP 5.6, HBA 5, HBD 0, PSA 70.16, QED 0.44
Compound (SMILES): CCN1CCN(C(=O)OC2(C3CCCC(c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: BPHSGFNDDBHOCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 568.09, ALogP 5.21, HBA 5, HBD 0, PSA 70.16, QED 0.48
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCO)CC1
InChIKey: KKKLWLSGVSXCDO-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 584.09, ALogP 4.18, HBA 6, HBD 1, PSA 90.39, QED 0.53
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: SMFQFPRZNCDEKA-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 623.71, ALogP 6.15, HBA 5, HBD 0, PSA 70.16, QED 0.36
Compound (SMILES): O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2cc(F)cc(F)c2)CC1)N1CCN(CCO)CC1
InChIKey: ZVJWWQYNYFOGEZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 585.62, ALogP 3.81, HBA 6, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): O=C(OCC1CCCC(c2cccc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCC(N2CCCCC2)CC1
InChIKey: SAJYZUZYZMJMOG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 578.15, ALogP 5.85, HBA 5, HBD 0, PSA 70.16, QED 0.43
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccc2ccccc2c1
InChIKey: DLLIUKVZTGPDNS-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 488.59, ALogP 5.59, HBA 4, HBD 2, PSA 92.34, QED 0.33
Compound (SMILES): CCCOCC(O)CNC(C)(C)Cc1ccc(OC)cc1
InChIKey: QEVYPYSEYWNKFR-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 295.42, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.65
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COC(C)C)cc1
InChIKey: ZQHWODXZRMZGFX-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.42, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.73
Compound (SMILES): CCCCOCC(O)CNC(C)(C)Cc1ccc(OC)cc1
InChIKey: YJOGIITZGLWDTB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 309.45, ALogP 2.78, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccccc2)cc1
InChIKey: HHQPLEBSDMAQRZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.27, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): COc1ccc(C(C)(C)CNCC(O)COc2ccccc2)cc1
InChIKey: LZZODARHSPQPEH-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.44, ALogP 3, HBA 4, HBD 2, PSA 50.72, QED 0.74
Compound (SMILES): COc1ccc(CC(C)NCC(O)COc2ccccc2)cc1
InChIKey: XNWYZGGTEDTUGE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 2.66, HBA 4, HBD 2, PSA 50.72, QED 0.75
Compound (SMILES): NC(CCSCSCCC(=O)O)C(=O)O
InChIKey: SUSVSXUAWISUTB-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 253.34, ALogP 0.69, HBA 5, HBD 3, PSA 100.62, QED 0.41
Compound (SMILES): NC(CC[Se]CCCCC(=O)O)C(=O)O
InChIKey: XCXVWDVANVQGQM-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 282.2
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)Cc1cc(NS(=O)(=O)c3ccccc3)ccc1-2)c1ccccc1
InChIKey: VUKWUBFHMCZUCH-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 476.58, ALogP 4.86, HBA 4, HBD 2, PSA 92.34, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)Cc1cc(NS(=O)(=O)c3cc(F)c(F)c(F)c3)ccc1-2)c1cc(F)c(F)c(F)c1
InChIKey: FQSGNGDAVDQPES-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 584.52, ALogP 5.69, HBA 4, HBD 2, PSA 92.34, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)Cc1cc(NS(=O)(=O)c3cccc(Br)c3)ccc1-2)c1cccc(Br)c1
InChIKey: FKXGJVSVJAUPEU-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 634.37, ALogP 6.38, HBA 4, HBD 2, PSA 92.34, QED 0.23
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)Cc1cc(NS(=O)(=O)c3cccc(Cl)c3)ccc1-2)c1cccc(Cl)c1
InChIKey: FQQFAGBHFSNKJO-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 545.47, ALogP 6.17, HBA 4, HBD 2, PSA 92.34, QED 0.27
Compound (SMILES): CC(/C=C/c1ccccc1)=C\C(=O)NCCCCCC(=O)NO
InChIKey: FIMYEORZUZGRFU-TVYVBBRWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 316.4, ALogP 2.83, HBA 3, HBD 3, PSA 78.43, QED 0.22
Compound (SMILES): CC(C)=CN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1
InChIKey: QELZVZAEUOTTEF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 293.82, ALogP 4.09, HBA 3, HBD 1, PSA 23.96, QED 0.8
Compound (SMILES): CC(C)=CN1CCn2c(=S)[nH]c3cc(Cl)cc(c32)C1
InChIKey: LAHKALPIMNSHSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 293.82, ALogP 4.09, HBA 3, HBD 1, PSA 23.96, QED 0.8
Compound (SMILES): C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)CC1CC
InChIKey: MAXBQVWNLUFTGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 257.34, ALogP 2.46, HBA 3, HBD 1, PSA 41.03, QED 0.9
Compound (SMILES): C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)CC1C(C)C
InChIKey: VWWVSXCTGMKXLY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.36, ALogP 2.7, HBA 3, HBD 1, PSA 41.03, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccn1)B(O)O
InChIKey: GYLUSHMKVPNQOH-ROUUACIJSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 383.26
Compound (SMILES): C#C[C@@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=C[C@H](n2cc(C)c(=O)[nH]c2=O)O1
InChIKey: MDNXEWRQQBRWRA-SKDRFNHKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA-dependent DNA polymerase activity of HIV 1 reverse transcriptase assessed as incorporation of 4-EdTMP by burst assay using DNA/DNA Primer/Template combination
Measurement: Kd = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.18, ALogP -0.35, HBA 10, HBD 5, PSA 223.91, QED 0.18
Compound (SMILES): COc1ccc(C(C)(C)NCC(O)COc2ccccc2)cc1
InChIKey: JGCZHVWQVJRDGT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 2.96, HBA 4, HBD 2, PSA 50.72, QED 0.79
Compound (SMILES): COc1ccc(CCC(C)(C)NCC(O)COc2ccccc2)cc1
InChIKey: JPEZJLKOTXXNHT-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 343.47, ALogP 3.44, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): CC(C)(Cc1cccc2ccccc12)NCC(O)COc1ccccc1
InChIKey: PJHBLXHDNLLBTE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 349.47, ALogP 4.19, HBA 3, HBD 2, PSA 41.49, QED 0.64
Compound (SMILES): COc1ccc(CC(C)(C)N(C)CC(O)COc2cccc(Cl)c2Cl)cc1
InChIKey: NUSLYXWCRDSXTE-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 412.36, ALogP 4.69, HBA 4, HBD 1, PSA 41.93, QED 0.65
Compound (SMILES): COc1ccc(CC(C)(C)NCC(COc2cccc(Cl)c2Cl)OC)cc1
InChIKey: GLXMMOOGCALSDK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.36, ALogP 5.01, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): CN(CCSCCC(N)C(=O)O)CC(=O)O
InChIKey: KYOILFMKMVKXGO-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 250.32, ALogP -0.46, HBA 5, HBD 3, PSA 103.86, QED 0.48
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)Cc1cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc1-2)c1ccc(Cl)cc1
InChIKey: COPCFMZKMYVTDQ-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 545.47, ALogP 6.17, HBA 4, HBD 2, PSA 92.34, QED 0.27
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2c1=O.[Na+]
InChIKey: LOGHIOFTXJWNRY-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc2cccnc2c1)NCCCCCC(=O)NO
InChIKey: IXKLILPHPNZHNB-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 327.38, ALogP 2.43, HBA 4, HBD 3, PSA 91.32, QED 0.3
Compound (SMILES): CC(C)=CN1Cc2cccc3[nH]c(=O)n(c23)CC1C(C)C
InChIKey: JNZGJEFHKJIDMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.39, ALogP 3.09, HBA 3, HBD 1, PSA 41.03, QED 0.92
Compound (SMILES): C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)CC1(C)C
InChIKey: LLMMHFWSNKLXDU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 257.34, ALogP 2.46, HBA 3, HBD 1, PSA 41.03, QED 0.85
Compound (SMILES): C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)C(C)C1
InChIKey: OCSIKSHIPBGUCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 243.31, ALogP 2.24, HBA 3, HBD 1, PSA 41.03, QED 0.83
Compound (SMILES): C=C(C)N1Cc2cc(Cl)cc3[nH]c(=S)n(c23)C(C)C1
InChIKey: CESAIKRXYIPZNN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.82, ALogP 4.26, HBA 3, HBD 1, PSA 23.96, QED 0.79
Compound (SMILES): C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)C(C(C)C)C1
InChIKey: VTHVHZIHZAUYIX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 271.36, ALogP 2.88, HBA 3, HBD 1, PSA 41.03, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)NCc1ccccc1)B(O)O
InChIKey: STAOAQFVLBKEQI-PMACEKPBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 411.31
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: ODSQODTUNULBHF-JGVFFNPUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory constant against HIV-1 reverse transcriptase
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 464.15, ALogP -0.36, HBA 10, HBD 5, PSA 223.91, QED 0.25
Compound (SMILES): COc1ccc(CC(C)(C)NCCCOc2cccc(Cl)c2Cl)cc1
InChIKey: SGEGWTHVVVVOLD-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 382.33, ALogP 5.38, HBA 3, HBD 1, PSA 30.49, QED 0.59
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@@H](O)COc2cccc(Cl)c2Cl)cc1
InChIKey: DWAKJSOEJNKPME-OAHLLOKOSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.33, ALogP 4.35, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc(Cl)c2Cl)cc1
InChIKey: DWAKJSOEJNKPME-HNNXBMFYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.33, ALogP 4.35, HBA 4, HBD 2, PSA 50.72, QED 0.66
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIKey: PBDMWGSHTOZGOM-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to beta2 adrenoceptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 385.46, ALogP 2.22, HBA 5, HBD 4, PSA 99.37, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)C
InChIKey: OGBMKVWORPGQRR-UMXFMPSGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at PTH1R overexpressed in HEK293 cells assessed as intracellular cAMP production
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 4117.79
Compound (SMILES): CC(CCSCCC(N)C(=O)O)CC(=O)O
InChIKey: GXMLPYRDCWMMAE-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 249.33, ALogP 1.02, HBA 4, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CC(C)(CCSCCC(N)C(=O)O)CC(=O)O
InChIKey: ULVAIGHMDAIAHL-UHFFFAOYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 263.36, ALogP 1.41, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CC(C)(CCSCC[C@H](N)C(=O)O)CC(=O)O
InChIKey: ULVAIGHMDAIAHL-QMMMGPOBSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 263.36, ALogP 1.41, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CC(C)(CCSCC[C@@H](N)C(=O)O)CC(=O)O
InChIKey: ULVAIGHMDAIAHL-MRVPVSSYSA-N
Target: Betaine--homocysteine S-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93088
Assay: Inhibition of human recombinant BHMT expressed in Escherichia coli using 2 mM betaine and 1 mM DL-homocysteine as substrate
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 263.36, ALogP 1.41, HBA 4, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c1ccccc1
InChIKey: DWARPPUDJXEVIK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 416.52, ALogP 3.91, HBA 4, HBD 2, PSA 92.34, QED 0.64
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: ZYDXPXBPARYTSC-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 311.79, ALogP 3.54, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc(OC(C)(C)C(=O)N4CCN(c5nc6cc(Cl)ccc6s5)CC4)cc3)nc2n(C)c1=O
InChIKey: YSTDMWZJVOJXPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 594.1, ALogP 3.4, HBA 10, HBD 1, PSA 118.35, QED 0.33
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCO)cc3)cc2n(C)c1=O
InChIKey: DLDXAAWYBLTTEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 400.44, ALogP 0.59, HBA 7, HBD 3, PSA 118.35, QED 0.51
Compound (SMILES): O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)NO
InChIKey: UYZBNNODRNHVBB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 350.42, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): C=C(C)N1Cc2cccc3[nH]c(=O)n(c23)C(CCC)C1
InChIKey: ACCLTLAQXOYARO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.36, ALogP 3.02, HBA 3, HBD 1, PSA 41.03, QED 0.93
Compound (SMILES): CC(C)=CN1CCn2c(=O)[nH]c3cccc(c32)C1C
InChIKey: RXLJHOSAJUOLFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 257.34, ALogP 2.63, HBA 3, HBD 1, PSA 41.03, QED 0.85
Compound (SMILES): CC(C)=CN1CCn2c(=O)[nH]c3ccc(Cl)c(c32)C1C
InChIKey: WUDWQNFYSCAPFJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 291.78, ALogP 3.28, HBA 3, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CC(C)=CN1CCn2c(=O)[nH]c3cc(Cl)cc(c32)C1C
InChIKey: ULJKSKZSPJRJNY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 291.78, ALogP 3.28, HBA 3, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)B(O)O
InChIKey: VYJGIZAZFZWYOU-OALUTQOASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of Proteasome subunit beta 5 (unknown origin) assessed as inhibition of beta-amyloid production by cell-based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.27
Compound (SMILES): Nc1nc(N2CCCCC2)nc2c1c(=O)c(C(=O)NCc1ccc(-n3ccnc3)cc1)cn2CC1CCCO1
InChIKey: CBTKEQMMDLNZJB-UHFFFAOYSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0X7
Assay: Inhibition of sphingosine-1-phosphate lyase in mouse spleen by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 528.62, ALogP 2.66, HBA 10, HBD 2, PSA 133.19, QED 0.37
Compound (SMILES): CC(=O)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1
InChIKey: CQSIXFHVGKMLGQ-BWZBUEFSSA-N
Target: Sphingosine-1-phosphate lyase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95470
Assay: Inhibition of S1PL (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.22, ALogP -1.64, HBA 6, HBD 5, PSA 126.67, QED 0.39
Compound (SMILES): COc1ccc(CC(C)(C)NCC(O)COc2ccccc2)cc1
InChIKey: CVLQHWXSSKFZAF-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Binding affinity to human parathyroid calcium receptor 1 expressed in HEK293 4.0-7 cells by radioligand binding assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 329.44, ALogP 3.05, HBA 4, HBD 2, PSA 50.72, QED 0.74
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1cc(OC)c(OC)cc12
InChIKey: CNIYMXQGMPAJOY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL1-beta induced human A549 cell microsomal membrane assessed as blockade of conversion of PGH2 to PGE2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 439.9, ALogP 5.46, HBA 5, HBD 2, PSA 80.78, QED 0.39
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ncccc12
InChIKey: ATYAIAPLYDCLHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 380.83, ALogP 4.84, HBA 4, HBD 2, PSA 75.21, QED 0.5
Compound (SMILES): CCOC(=O)c1c(Nc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: VFNRZHHIOIJKGR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 380.83, ALogP 5.6, HBA 4, HBD 3, PSA 74.35, QED 0.4
Compound (SMILES): CCOC(=O)c1c(Cc2cccc(Cl)c2)[nH]c2c1cc(O)c1ccccc12
InChIKey: UNDGVXYIMIZWAS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A-23817-challenged human neutrophils assessed as 5LO product formation by intact cell based assay in presence of exogenous arachidonic acid
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.84, ALogP 5.45, HBA 3, HBD 2, PSA 62.32, QED 0.46
Compound (SMILES): O=S(=O)(Nc1ccc(Oc2ccccc2)cc1)c1ccc(Br)cc1
InChIKey: RPWHVHADRPHPLX-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.29, ALogP 5.04, HBA 3, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): CS(=O)(=O)Nc1ccc(SSc2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: XJUZXUNKHLMDHT-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 404.56, ALogP 3.23, HBA 6, HBD 2, PSA 92.34, QED 0.69
Compound (SMILES): O=S(=O)(c1ccccc1)N(c1ccccc1)c1ccccc1
InChIKey: QISRUVSLDWSMST-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 309.39, ALogP 4.21, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIKey: CEZBYXMUFMOPBK-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 402.5, ALogP 3.6, HBA 4, HBD 2, PSA 92.34, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc12)c1ccc(Cl)cc1
InChIKey: XNUCDMDHVWJDIP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1-mediated O-nitrophenyl acetate hydrolysis by spectrophotometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 507.42, ALogP 5.75, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(C(=O)N3CCN(CCCc4ccccc4)CC3)cc12
InChIKey: MIUCZFWBCFZKEU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity against human adenosine A2B receptor
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 525.66, ALogP 3.56, HBA 6, HBD 3, PSA 106.25, QED 0.27
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c1=O
InChIKey: WCNLWPYBWVTRQC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.58, ALogP 1.61, HBA 7, HBD 2, PSA 124.16, QED 0.42
Compound (SMILES): CCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(Cl)cc5)CC4)cc3)[nH]c2c1=O
InChIKey: GSATYLREJDABHH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 529.02, ALogP 2.26, HBA 7, HBD 2, PSA 124.16, QED 0.4
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5cccc(Cl)c5)CC4)cc3)[nH]c2c1=O
InChIKey: XGGZNUZGXSDCLP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat brain cortex adenosine A1 receptor
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 543.05, ALogP 2.65, HBA 7, HBD 2, PSA 124.16, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1F)NCCCCCC(=O)NO
InChIKey: MMHPCBFDYDBBIL-SOFGYWHQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 328.77, ALogP 2.67, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): CC(C)=CN1CCn2c(=S)[nH]c3cccc(c32)C1C
InChIKey: ZEULUIFRZSZLAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 273.4, ALogP 4, HBA 3, HBD 1, PSA 23.96, QED 0.79
Compound (SMILES): CC(C)=CN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1C
InChIKey: BFDPYKZZCCNXHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 307.85, ALogP 4.65, HBA 3, HBD 1, PSA 23.96, QED 0.78
Compound (SMILES): CC(C)=CN1CCn2c(=S)[nH]c3cc(Cl)cc(c32)C1C
InChIKey: NIFNGKZDXZYIAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.85, ALogP 4.65, HBA 3, HBD 1, PSA 23.96, QED 0.78
Compound (SMILES): CC(C)=CN1Cc2cccc3[nH]c(=O)n(c23)[C@@H](C)[C@H]1C
InChIKey: GIELUJORHYJDBW-NEPJUHHUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 271.36, ALogP 3.02, HBA 3, HBD 1, PSA 41.03, QED 0.87