lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1ccncc1)C(=O)OCC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VRWJKFCKLCSQPY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
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: P49810
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: P49810
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): CC(C)C(=O)Nc1ccc(C(=O)C(F)(F)F)cc1
InChIKey: ARWWVSQQQFQBNW-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 259.23, ALogP 3.03, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(C(=O)C(F)(F)F)cc2)cc1
InChIKey: KPXUBFLDZSSVER-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 318.25, ALogP 3.56, HBA 3, HBD 1, PSA 69.96, QED 0.88
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: P49810
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(COc1ccccc1)Nc1ccc(C(=O)C(F)(F)F)cc1
InChIKey: DQUYKRGZNRFVAK-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 323.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CN(C(=O)COc1ccccc1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: QWPVQFBYVJFALD-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.3, ALogP 3.47, HBA 3, HBD 0, PSA 46.61, QED 0.79
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: P49810
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): O=C(Nc1ccc(C(=O)C(F)(F)F)cc1)N1CCOCC1
InChIKey: WBVMDNRZMGDVGA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 302.25, ALogP 2.3, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCCN(C(=O)N(CC(C)C)CC(C)C)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: PCYXCDAUPOAVGX-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 386.46, ALogP 5.38, HBA 2, HBD 0, PSA 40.62, QED 0.56
Compound (SMILES): NC1CCN(C(=O)OCC2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: ALKPVBIUIDGGPN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
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): CC(C)N(C(=O)c1ccc(C(=O)C(F)(F)F)cc1)c1ccccc1
InChIKey: NNBKKJJVVVRNIH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 1731 nM (pChEMBL 5.760000228881836)
Descriptors: MW 335.32, ALogP 4.49, HBA 2, HBD 0, PSA 37.38, QED 0.77
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: P49810
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): CCCN(CCC)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: CXRWCSARUWEMIF-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.31, ALogP 3.69, HBA 2, HBD 0, PSA 37.38, QED 0.75
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: P49810
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): CCCN(CC1CC1)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: JZRJOABRXYRESQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 313.32, ALogP 3.69, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC(C)CN(CCOC(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: JODMXIJDFMCVGN-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.41, ALogP 4.3, HBA 6, HBD 0, PSA 106.82, QED 0.24
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: KYLZAMBKCVYYKI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 329.36, ALogP 4.19, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): CC(C)CNC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: KXCPMBOYKOZQDO-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 1531 nM (pChEMBL 5.820000171661377)
Descriptors: MW 273.25, ALogP 2.82, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(C)NC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: WPDALFQFYZMZCI-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 3361 nM (pChEMBL 5.46999979019165)
Descriptors: MW 259.23, ALogP 2.57, HBA 2, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): O=C(NCc1ccco1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: PEDVJRWCJBHDOH-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 2034 nM (pChEMBL 5.690000057220459)
Descriptors: MW 297.23, ALogP 2.95, HBA 3, HBD 1, PSA 59.31, QED 0.88
Compound (SMILES): CCCCCCNC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: PQELMPVMSFJGRE-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 301.31, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CCCCCC(C)NC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: IWIIKEDJKAXLGA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 315.34, ALogP 4.13, HBA 2, HBD 1, PSA 46.17, QED 0.61
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: P49810
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): CC(C)CC(C)NC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: YFUMNCQQKHQTNP-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 301.31, ALogP 3.6, HBA 2, HBD 1, PSA 46.17, QED 0.84
Compound (SMILES): CC(C)(C)CCNC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: VZXYCRYNZJRGBG-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 2753 nM (pChEMBL 5.559999942779541)
Descriptors: MW 301.31, ALogP 3.6, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC1CCCCC1NC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: XPZGWDIHVMBUMY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.86
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: P49810
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(NCC1CCCCC1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: JJGHOMRZTGDXDD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.32, ALogP 3.74, HBA 2, HBD 1, PSA 46.17, QED 0.86
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: P49810
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: P49810
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): COc1ccccc1NC(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: CCCLIWJNECHFFX-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 5011 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.27, ALogP 3.69, HBA 3, HBD 1, PSA 55.4, QED 0.87
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: P49810
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): O=C(NCc1cccc(C(F)(F)F)c1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: NVGFRDSPSYRPIY-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 375.27, ALogP 4.38, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: ZMJQSDPZKNHQTQ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 443.26, ALogP 5.4, HBA 2, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: VDOHNRGMJCFOTG-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 1739 nM (pChEMBL 5.760000228881836)
Descriptors: MW 349.35, ALogP 4.18, HBA 2, HBD 1, PSA 46.17, QED 0.6
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: FZPFUAKVUZGNKB-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 1351 nM (pChEMBL 5.869999885559082)
Descriptors: MW 335.32, ALogP 3.79, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: NIQWJOUZIXTUMM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 321.3, ALogP 3.4, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CN(CCc1ccccc1)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: XCUQEOVLOMMEBA-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 335.32, ALogP 3.75, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): N#CCCN(C(=O)c1ccc(C(=O)C(F)(F)F)cc1)c1ccccc1
InChIKey: DRWFTKUJICPCNZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 346.31, ALogP 3.99, HBA 3, HBD 0, PSA 61.17, QED 0.77
Compound (SMILES): CCN(CCC#N)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: QJBTUUZXNVZDHZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 298.26, ALogP 2.81, HBA 3, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): CCN(CC(C)(C)O)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: IGOKNJQCAROEMZ-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.31, ALogP 2.66, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCN(CCOC)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: CYNNODJJRNVAOC-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 1105 nM (pChEMBL 5.960000038146973)
Descriptors: MW 303.28, ALogP 2.54, HBA 3, HBD 0, PSA 46.61, QED 0.76
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: P49810
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): CCN(CC)C(=O)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: ZCNQLPYVLDXUDL-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 1619 nM (pChEMBL 5.789999961853027)
Descriptors: MW 273.25, ALogP 2.91, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)cc1)N1CCCC1
InChIKey: CIURSMGQSXLCAX-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MBP fused human MCD
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 271.24, ALogP 2.67, HBA 2, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NC(CC(C)C)C(=O)O)c1=O
InChIKey: VHRFTKXADAZJCT-UVKLAMSESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 584.71, ALogP 3.95, HBA 8, HBD 4, PSA 167.69, QED 0.23
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCCc2cccs2)c1=O
InChIKey: IYNNJMRCPJPTMI-UXMRNZNESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 580.75, ALogP 4.76, HBA 8, HBD 3, PSA 130.39, QED 0.24
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2cc(OC)cc(OC)c2)c1=O
InChIKey: DWGRSJBIHVFBFL-QBHOUYDASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 620.75, ALogP 4.67, HBA 9, HBD 3, PSA 148.85, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2ccc3c(c2)OCCO3)c1=O
InChIKey: VIUJQQJJJZNKDP-UXMRNZNESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 604.7, ALogP 4.56, HBA 9, HBD 3, PSA 148.85, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O
InChIKey: PSEYKDQFSOGYNR-ZENAZSQFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.61, ALogP 2.3, HBA 10, HBD 4, PSA 184.85, QED 0.25
Compound (SMILES): CCCCCCN(C)CC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(Nc2nnn[nH]2)c1=O.O=C(O)C(F)(F)F
InChIKey: YMQHMWHRGTYISC-KHTASDDNSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 547.66, ALogP 1.79, HBA 11, HBD 4, PSA 188.09, QED 0.22
Compound (SMILES): c1ccc(-c2oc3nccc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1
InChIKey: BDRDZIHCMNAENW-IBGZPJMESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.45, ALogP 5.75, HBA 4, HBD 1, PSA 47.29, QED 0.49
Compound (SMILES): c1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1
InChIKey: QUIQCYFSBGOBKE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 398.51, ALogP 4.48, HBA 5, HBD 2, PSA 53.33, QED 0.5
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCOCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: WLKGPIPZNVLVAM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 527.67, ALogP 4.19, HBA 8, HBD 2, PSA 75.03, QED 0.32
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: JPVQIIJQJZQGID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 511.67, ALogP 4.95, HBA 7, HBD 2, PSA 65.8, QED 0.31
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCn4ccnc4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: WYNDNQIGGGWABE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 508.63, ALogP 4.75, HBA 8, HBD 2, PSA 80.38, QED 0.28
Compound (SMILES): CC(C)N(CCOc1ccc(-c2oc3nccc(NCCN4CCNCC4)c3c2-c2ccccc2)cc1)C(C)C
InChIKey: KNNAWFQMISAWMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 541.74, ALogP 5.98, HBA 7, HBD 2, PSA 65.8, QED 0.23
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCN4CCNCC4)c23)cc1
InChIKey: ZMWKUKIYVSUWAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 525.7, ALogP 5.34, HBA 7, HBD 2, PSA 65.8, QED 0.29
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCc4ccncc4)c23)cc1
InChIKey: RSRIBZZUPWIEDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 518.66, ALogP 7.08, HBA 6, HBD 1, PSA 63.42, QED 0.21
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCc4cccnc4)c23)cc1
InChIKey: QKKHXTGUTLRIAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 518.66, ALogP 7.08, HBA 6, HBD 1, PSA 63.42, QED 0.21
Compound (SMILES): c1ccc(-c2c(-c3ccc(OCCN4CCCCC4)cc3)oc3nccc(NCCCn4ccnc4)c23)cc1
InChIKey: JZVXAFREQFUEDW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 521.67, ALogP 6.73, HBA 7, HBD 1, PSA 68.35, QED 0.19
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc2oc(=O)[nH]c12
InChIKey: MARRFCXGCZHDLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 288.69, ALogP 3.03, HBA 3, HBD 2, PSA 75.1, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc2[nH]c(=O)oc12
InChIKey: NIMIVJAPDFZIPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.69, ALogP 3.03, HBA 3, HBD 2, PSA 75.1, QED 0.76
Compound (SMILES): O=C1Cc2cccc(C(=O)Nc3cccc(Cl)c3)c2N1
InChIKey: WFLIPNHMDZOSHU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.72, ALogP 3.09, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CN1CCN(c2cccc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc23)CC1
InChIKey: RWBAALSQDXRHFB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.93, ALogP 4.87, HBA 6, HBD 0, PSA 54.63, QED 0.45
Compound (SMILES): O=C1COc2cccc(C(=O)Nc3cccc(Cl)c3)c2N1
InChIKey: HOBCOTOMKRKATH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 302.72, ALogP 2.92, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): CC(C)N1CCN(C2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CC1
InChIKey: BEXPSWDCLXOHKK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 452.99, ALogP 4.98, HBA 6, HBD 0, PSA 54.63, QED 0.53
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: AOFDBBDIASJRCC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.73, ALogP 3.55, HBA 2, HBD 2, PSA 58.2, QED 0.91
Compound (SMILES): CC1CC(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CC1C
InChIKey: OUUFVLURDMTSII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 507.08, ALogP 6.01, HBA 6, HBD 0, PSA 54.63, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc2[nH]c(=O)[nH]c12
InChIKey: RFPKDEILTCLXLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 287.71, ALogP 2.76, HBA 2, HBD 3, PSA 77.75, QED 0.68
Compound (SMILES): OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccc(Cl)cc6)n5)cc43)CC2)CCCC1
InChIKey: GPSVSZZDAKVKII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.05, ALogP 4.88, HBA 7, HBD 1, PSA 74.86, QED 0.49
Compound (SMILES): Fc1ccccc1-c1nc(COc2ccc3c(c2)C(N2CCN(C4CCCC4)CC2)CC3)no1
InChIKey: JZTHVDIHEMBRBU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.57, ALogP 5, HBA 6, HBD 0, PSA 54.63, QED 0.51
Compound (SMILES): Cn1c(=O)[nH]c2c(C(=O)Nc3cccc(Cl)c3)cccc21
InChIKey: DFLKLKBRKRRZGG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 301.73, ALogP 2.77, HBA 3, HBD 2, PSA 66.89, QED 0.76
Compound (SMILES): OCC1(N2CCN(C3CCc4ccc(OCc5noc(-c6ccccc6F)n5)cc43)CC2)CCCC1
InChIKey: WGLVWBKDRXWYBN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 492.6, ALogP 4.36, HBA 7, HBD 1, PSA 74.86, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc2cc[nH]c12
InChIKey: OKFUCWFKAIDLEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 270.72, ALogP 4.07, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): OCC1(NCCCC2CCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)CCCC1
InChIKey: YQSWBGWFQXIBPI-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 482.02, ALogP 5.67, HBA 6, HBD 2, PSA 80.41, QED 0.36
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc2nc[nH]c12
InChIKey: RZXCVARCMCHRIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccc(Cl)cc5)n4)cc32)C1
InChIKey: ISXKOYQKBFARFC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 496.05, ALogP 5.87, HBA 6, HBD 1, PSA 71.62, QED 0.4
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc2nn[nH]c12
InChIKey: AKZGCDNVTSOAIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.69, ALogP 2.86, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4noc(-c5ccccc5F)n4)cc32)C1
InChIKey: RSMAUOLRSZMOCD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 479.6, ALogP 5.36, HBA 6, HBD 1, PSA 71.62, QED 0.45
Compound (SMILES): OCC1CCCN(CCCC2CCCc3ccc(OCc4ccc(-c5ccccc5F)cn4)cc32)C1
InChIKey: WTXXDQPNIWXLNL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 488.65, ALogP 6.37, HBA 4, HBD 1, PSA 45.59, QED 0.38
Compound (SMILES): CCN(Cc1cccc(OCc2noc(-c3ccccc3F)n2)c1)C1CCN(C2CC(C)C(C)C2)C1
InChIKey: SORMGDAGOZUFDS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]NPTS from human GlyT1C expressed in HEK293 cells
Measurement: Ki = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 492.64, ALogP 5.79, HBA 6, HBD 0, PSA 54.63, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1)c1cccc2oc(=O)[nH]c12
InChIKey: JEGUPAYNPUQNTR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 254.25, ALogP 2.37, HBA 3, HBD 2, PSA 75.1, QED 0.74
Compound (SMILES): O=C(Nc1cccc(Br)c1)c1cccc2oc(=O)[nH]c12
InChIKey: GMNRUGDDEJATLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 333.14, ALogP 3.14, HBA 3, HBD 2, PSA 75.1, QED 0.76
Compound (SMILES): N#Cc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
InChIKey: IKEXEQNMTRYLGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 279.25, ALogP 2.25, HBA 4, HBD 2, PSA 98.89, QED 0.75
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2oc(=O)[nH]c12
InChIKey: HVVRTUOTRDAOFY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 322.24, ALogP 3.39, HBA 3, HBD 2, PSA 75.1, QED 0.76
Compound (SMILES): Cc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
InChIKey: ABQZRCMHCPNASC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 268.27, ALogP 2.68, HBA 3, HBD 2, PSA 75.1, QED 0.75
Compound (SMILES): Ic1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIKey: BHMLFPOTZYRDKA-IRXDYDNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR from DAT in rat brain membranes
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 395.24, ALogP 3.4, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)c1
InChIKey: PYIPHPLBQSBEAS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 284.27, ALogP 2.38, HBA 4, HBD 2, PSA 84.33, QED 0.77
Compound (SMILES): COc1ccccc1OC(c1cccc(I)c1)C1CNCCO1
InChIKey: MGRHQJGGNQRJSA-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 425.27, ALogP 3.41, HBA 4, HBD 1, PSA 39.72, QED 0.75
Compound (SMILES): Cc1ccccc1OC(c1cccc(I)c1)C1CNCCO1
InChIKey: GUJGIDDFMFZKIV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 409.27, ALogP 3.71, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cccc2oc(=O)[nH]c12
InChIKey: NXMBZAOBLFQBGM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.69, ALogP 3.03, HBA 3, HBD 2, PSA 75.1, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc2oc(=O)[nH]c12
InChIKey: JXWYVYWNHDZNHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 288.69, ALogP 3.03, HBA 3, HBD 2, PSA 75.1, QED 0.76
Compound (SMILES): CCOc1ccccc1OC(c1cccc(I)c1)C1CNCCO1
InChIKey: HSWOQTIYXJOYJD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 439.29, ALogP 3.8, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cccc2oc(=O)[nH]c12
InChIKey: XKUGDUULLMTXKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.13, ALogP 3.68, HBA 3, HBD 2, PSA 75.1, QED 0.76
Compound (SMILES): FC(F)(F)c1ccccc1OC(c1cccc(I)c1)C1CNCCO1
InChIKey: SQWQWSORIRRKHB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 463.24, ALogP 4.42, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): O=C(Nc1ccccn1)c1cccc2oc(=O)[nH]c12
InChIKey: NLHZFVVYRMIQRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 255.23, ALogP 1.77, HBA 4, HBD 2, PSA 87.99, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccccc1COC(c1cccc(I)c1)C1CNCCO1
InChIKey: UHXNRRQHOOUQNZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 454.26, ALogP 3.45, HBA 5, HBD 1, PSA 73.63, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)c2cccc3oc(=O)[nH]c23)n1
InChIKey: BHEYXHBTVHTOAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 269.26, ALogP 2.08, HBA 4, HBD 2, PSA 87.99, QED 0.75
Compound (SMILES): COc1ccccc1COC(c1cccc(I)c1)C1CNCCO1
InChIKey: ROIAVNVAPGZKLU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 439.29, ALogP 3.55, HBA 4, HBD 1, PSA 39.72, QED 0.7
Compound (SMILES): Cc1ccccc1OC(c1ccc(I)s1)C1CNCCO1
InChIKey: JUSXNKNTQUSUJZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 415.3, ALogP 3.77, HBA 4, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): Cc1nc(NC(=O)c2cccc3oc(=O)[nH]c23)cs1
InChIKey: ODMBDPAWRLGDOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 275.29, ALogP 2.14, HBA 5, HBD 2, PSA 87.99, QED 0.75
Compound (SMILES): COc1ccccc1OC(c1ccc(I)s1)C1CNCCO1
InChIKey: TUMPGFWCYJFORL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]nisoxetine from NET in rat brain membranes
Measurement: Ki = 79.6 nM (pChEMBL 7.099999904632568)
Descriptors: MW 431.3, ALogP 3.47, HBA 5, HBD 1, PSA 39.72, QED 0.74
Compound (SMILES): Cc1nccc(NC(=O)c2cccc3oc(=O)[nH]c23)n1
InChIKey: WHTWGNWMHRYODG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 270.25, ALogP 1.47, HBA 5, HBD 2, PSA 100.88, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)c2cccc3oc(=O)[nH]c23)ccn1
InChIKey: OFCUECGQGXCDOB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to mGluR5
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 269.26, ALogP 2.08, HBA 4, HBD 2, PSA 87.99, QED 0.75
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1O
InChIKey: TVYDDDOENZEUAG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 6.35 nM (pChEMBL 8.199999809265137)
Descriptors: MW 500.71, ALogP 5.11, HBA 5, HBD 3, PSA 79.82, QED 0.33
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Cl)c1O
InChIKey: SBJAEZCXJBPDAS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 535.15, ALogP 5.76, HBA 5, HBD 3, PSA 79.82, QED 0.28
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Br)c1O
InChIKey: IJHLXAOFDUUINS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 579.6, ALogP 5.87, HBA 5, HBD 3, PSA 79.82, QED 0.25
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIKey: GYJZIUBHPYGBAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 626.6, ALogP 5.72, HBA 5, HBD 3, PSA 79.82, QED 0.19
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Cl)cc1O
InChIKey: JKAKUNREJOQOBS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 535.15, ALogP 5.76, HBA 5, HBD 3, PSA 79.82, QED 0.28
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(Br)cc1O
InChIKey: NDSRMXCGPBRPGD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 579.6, ALogP 5.87, HBA 5, HBD 3, PSA 79.82, QED 0.25
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)c(I)cc1O
InChIKey: IRGFZKSEGSUWLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 626.6, ALogP 5.72, HBA 5, HBD 3, PSA 79.82, QED 0.19
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1O
InChIKey: KDYVIORLSJSMTG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 472.65, ALogP 4.43, HBA 5, HBD 3, PSA 79.82, QED 0.37
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc(Cl)c1O
InChIKey: GICQMHCQNYMKGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.1, ALogP 5.08, HBA 5, HBD 3, PSA 79.82, QED 0.32
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc(Br)c1O
InChIKey: YIPQHYCSFFCMDP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.55, ALogP 5.19, HBA 5, HBD 3, PSA 79.82, QED 0.29
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)cc(I)c1O
InChIKey: MURCRXUGUQKGCR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 598.55, ALogP 5.03, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)c(Cl)cc1O
InChIKey: IPOJRKMDMDAOBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 507.1, ALogP 5.08, HBA 5, HBD 3, PSA 79.82, QED 0.32
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)c(Br)cc1O
InChIKey: ARFJJWLZQLUGIP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 551.55, ALogP 5.19, HBA 5, HBD 3, PSA 79.82, QED 0.29
Compound (SMILES): COc1cc(CNC(=S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)c(I)cc1O
InChIKey: DHQWXRPVAHNTBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 598.55, ALogP 5.03, HBA 5, HBD 3, PSA 79.82, QED 0.21
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)ccc1O
InChIKey: APIDLQZBNRPVKZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 500.71, ALogP 5.25, HBA 5, HBD 3, PSA 79.82, QED 0.32
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)cc(Cl)c1O
InChIKey: AXSZCAAXZUUCMR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 535.15, ALogP 5.91, HBA 5, HBD 3, PSA 79.82, QED 0.27
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)cc(Br)c1O
InChIKey: JCKJYNFLQZJLRW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 579.6, ALogP 6.02, HBA 5, HBD 3, PSA 79.82, QED 0.25
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)cc(I)c1O
InChIKey: GYFGVOFZCMUPMZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 626.6, ALogP 5.86, HBA 5, HBD 3, PSA 79.82, QED 0.18
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)c(Cl)cc1O
InChIKey: YPOZWWOEANBZDG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 535.15, ALogP 5.91, HBA 5, HBD 3, PSA 79.82, QED 0.27
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)c(Br)cc1O
InChIKey: PATXREAMSPUPRT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 579.6, ALogP 6.02, HBA 5, HBD 3, PSA 79.82, QED 0.25
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C(C)(C)C)cc2)COC(=O)C(C)(C)C)c(I)cc1O
InChIKey: MIOYBJCLFMEWFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 626.6, ALogP 5.86, HBA 5, HBD 3, PSA 79.82, QED 0.18
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)ccc1O
InChIKey: OZIVKTYPDVHLIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 472.65, ALogP 4.57, HBA 5, HBD 3, PSA 79.82, QED 0.36
Compound (SMILES): COc1cc(CNC(=S)NC(CCc2ccc(C)c(C)c2)COC(=O)C(C)(C)C)cc(Cl)c1O
InChIKey: KFLZCSLZHWLCHY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 507.1, ALogP 5.23, HBA 5, HBD 3, PSA 79.82, QED 0.32