lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ncccn2)s1
InChIKey: MCGHXGVCRJMDGV-RQXATKFSSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as reduction of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 428.51, ALogP 1.62, HBA 8, HBD 4, PSA 115.93, QED 0.49
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cncs2)s1
InChIKey: DTJHXUKKQNRZRA-GRARQNNCSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as reduction of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433.55, ALogP 2.29, HBA 8, HBD 4, PSA 103.04, QED 0.49
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-n4cccn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RCLRXHUQCKKASD-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as reduction of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.92, ALogP 1.69, HBA 8, HBD 4, PSA 107.97, QED 0.48
Compound (SMILES): OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IGJJKMHUZMYSHL-VOFPXKNKSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK cells assessed as reduction of [14C]alpha-methyl-D-glucopyranoside uptake after 120 mins by liquid scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.94, ALogP 2.57, HBA 7, HBD 4, PSA 103.04, QED 0.48
Compound (SMILES): O=c1[nH]cnc2c(CNC(CO)(CO)COP(=O)(O)O)c[nH]c12
InChIKey: CCPIFWJOAGKHOC-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.25, ALogP -1.83, HBA 7, HBD 7, PSA 180.79, QED 0.27
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)COP(=O)(O)O)c[nH]c12
InChIKey: OICBWUCRIUYBNO-SSDOTTSWSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.23, ALogP -1.19, HBA 6, HBD 6, PSA 160.56, QED 0.35
Compound (SMILES): Nc1nc2c(CN[C@H](CO)COP(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: GLFXVOLQPODIIY-ZCFIWIBFSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.24, ALogP -1.61, HBA 7, HBD 7, PSA 186.58, QED 0.29
Compound (SMILES): Nc1nc2c(CN[C@@H](CO)COP(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: GLFXVOLQPODIIY-LURJTMIESA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.24, ALogP -1.61, HBA 7, HBD 7, PSA 186.58, QED 0.29
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)[C@H](O)COP(=O)(O)O)c[nH]c12
InChIKey: UFCRKNKNEDATJI-HTQZYQBOSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 348.25, ALogP -1.83, HBA 7, HBD 7, PSA 180.79, QED 0.27
Compound (SMILES): O=c1[nH]cnc2c(CNCCCCP(=O)(O)O)c[nH]c12
InChIKey: BTWPZBBIHUWEPA-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.26, ALogP 0.3, HBA 4, HBD 5, PSA 131.1, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CNCCCCCP(=O)(O)O)c[nH]c12
InChIKey: RSQVLAYEMSSQNQ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 314.28, ALogP 0.69, HBA 4, HBD 5, PSA 131.1, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CNCCCP(=O)(O)O)n[nH]c12
InChIKey: HLUUENZMWKEWJS-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.22, ALogP -0.7, HBA 5, HBD 5, PSA 143.99, QED 0.35
Compound (SMILES): O=c1[nH]cnc2c(CCNCCP(=O)(O)O)c[nH]c12
InChIKey: DLMBLUINLULKFW-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 286.23, ALogP -0.44, HBA 4, HBD 5, PSA 131.1, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CCNCCCP(=O)(O)O)c[nH]c12
InChIKey: ORIRIVQHHZAVTO-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki = 11320 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.26, ALogP -0.05, HBA 4, HBD 5, PSA 131.1, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CNCC(O)CP(=O)(O)O)c[nH]c12
InChIKey: GLYTVTTVHOOYFN-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.23, ALogP -1.12, HBA 5, HBD 6, PSA 151.33, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CNCC(CO)CP(=O)(O)O)c[nH]c12
InChIKey: NLOFJVULMKZOAK-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.25, ALogP -0.87, HBA 5, HBD 6, PSA 151.33, QED 0.36
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)CCP(=O)(O)O)c[nH]c12
InChIKey: YYXVNWBGVIIBOW-QMMMGPOBSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 316.25, ALogP -0.73, HBA 5, HBD 6, PSA 151.33, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CN[C@@H](CO)CCP(=O)(O)O)c[nH]c12
InChIKey: YYXVNWBGVIIBOW-MRVPVSSYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.25, ALogP -0.73, HBA 5, HBD 6, PSA 151.33, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)CC(F)P(=O)(O)O)c[nH]c12
InChIKey: DCJJDURILVHHAK-JAMMHHFISA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.24, ALogP -0.43, HBA 5, HBD 6, PSA 151.33, QED 0.38
Compound (SMILES): O=c1[nH]cnc2c(CN[C@H](CO)CC(F)(F)P(=O)(O)O)c[nH]c12
InChIKey: OSLYGQAMRJVANH-ZETCQYMHSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.23, ALogP -0.14, HBA 5, HBD 6, PSA 151.33, QED 0.38
Compound (SMILES): Nc1nc2c(CN[C@H](CO)CC(F)(F)P(=O)(O)O)c[nH]c2c(=O)[nH]1
InChIKey: HISWTSYHYJPYCS-LURJTMIESA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.25, ALogP -0.56, HBA 6, HBD 7, PSA 177.35, QED 0.32
Compound (SMILES): O=c1[nH]cnc2c(CNCCOP(=O)(O)O)c[nH]c12
InChIKey: IUCHROGOFYVVJL-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.2, ALogP -0.55, HBA 5, HBD 5, PSA 140.33, QED 0.35
Compound (SMILES): O=c1[nH]cnc2c(CNC(CO)COP(=O)(O)O)c[nH]c12
InChIKey: OICBWUCRIUYBNO-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 318.23, ALogP -1.19, HBA 6, HBD 6, PSA 160.56, QED 0.35
Compound (SMILES): O=c1[nH]c(Cl)nc2c(CNC(CO)COP(=O)(O)O)c[nH]c12
InChIKey: WFCRTCKNZVVKDZ-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.67, ALogP -0.54, HBA 6, HBD 6, PSA 160.56, QED 0.29
Compound (SMILES): O=c1[nH]cnc2c(CNCP(=O)(O)O)c[nH]c12
InChIKey: RRXLVNVSBULWTH-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.17, ALogP -0.52, HBA 4, HBD 5, PSA 131.1, QED 0.47
Compound (SMILES): CC(C)[C@H](CO)NC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: BFCNMVMRHRTROA-WFXMLNOXSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 481.6, ALogP 2.9, HBA 7, HBD 3, PSA 130.67, QED 0.55
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CCCC4)CC3)cc1)CCO2
InChIKey: VGEOYWKVBHUKKJ-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.56, ALogP 3.38, HBA 6, HBD 1, PSA 101.65, QED 0.77
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CC[C@@H](O)C4)CC3)cc1)CCO2
InChIKey: AXWIAYYTDLBEFK-MBOZVWFJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 465.55, ALogP 2.36, HBA 7, HBD 2, PSA 121.88, QED 0.71
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CCOCC4)CC3)cc1)CCO2
InChIKey: CKKOEJVXTJCWGV-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.55, ALogP 2.62, HBA 7, HBD 1, PSA 110.88, QED 0.74
Compound (SMILES): CN1CCN(C(=O)C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)CC1=O
InChIKey: LZAIGCZEEXVVAC-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.58, ALogP 2.06, HBA 7, HBD 1, PSA 121.96, QED 0.69
Compound (SMILES): COC1CCN(C(=O)C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)CC1
InChIKey: RGCDPRBKAGDUSI-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 493.61, ALogP 3.4, HBA 7, HBD 1, PSA 110.88, QED 0.68
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)N4CC(O)C4)CC3)cc1)CCO2
InChIKey: VEDITWUKRVWHQW-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.53, ALogP 1.97, HBA 7, HBD 2, PSA 121.88, QED 0.73
Compound (SMILES): CC(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: VKEBPNZDNOUWJR-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.44, ALogP 1.82, HBA 6, HBD 1, PSA 101.65, QED 0.85
Compound (SMILES): CC(C)C(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: MEGXYERKKPHYEW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 409.49, ALogP 2.46, HBA 6, HBD 1, PSA 101.65, QED 0.84
Compound (SMILES): CCOCC(=O)N1CCC(c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: BFJNEFPBTDZETK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 425.49, ALogP 1.84, HBA 7, HBD 1, PSA 110.88, QED 0.78
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)C4CCCCC4)CC3)cc1)CCO2
InChIKey: LREJWLKNQFZYRX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 449.56, ALogP 3.38, HBA 6, HBD 1, PSA 101.65, QED 0.77
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)C4CCOCC4)CC3)cc1)CCO2
InChIKey: ZPEZPLWJGJFDSY-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 451.53, ALogP 2.23, HBA 7, HBD 1, PSA 110.88, QED 0.76
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)[C@H]4CC[C@@H](O)CC4)CC3)cc1)CCO2
InChIKey: QIAZOUYGUWMASC-PUZFROQSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 465.55, ALogP 2.36, HBA 7, HBD 2, PSA 121.88, QED 0.71
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)c4cnon4)CC3)cc1)CCO2
InChIKey: VQXTZAVCMXRPAS-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 435.44, ALogP 1.5, HBA 9, HBD 1, PSA 140.57, QED 0.65
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)c4ccccc4)CC3)cc1)CCO2
InChIKey: XNUZBLXOKFVYHB-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 443.51, ALogP 3.12, HBA 6, HBD 1, PSA 101.65, QED 0.67
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)c4ccno4)CC3)cc1)CCO2
InChIKey: RQNSUYAQTODQFQ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 434.46, ALogP 2.11, HBA 8, HBD 1, PSA 127.68, QED 0.66
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc(C3CCN(C(=O)c4ccon4)CC3)cc1)CCO2
InChIKey: OENHWYBGPDYEHF-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.46, ALogP 2.11, HBA 8, HBD 1, PSA 127.68, QED 0.66
Compound (SMILES): N#CC[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: SWUYRFGFZDOBPZ-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 377.45, ALogP 3.29, HBA 6, HBD 1, PSA 105.13, QED 0.88
Compound (SMILES): CC(C)(O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: FNQZTVFWIXAXPH-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 410.52, ALogP 3.53, HBA 6, HBD 2, PSA 101.57, QED 0.8
Compound (SMILES): CC(C)(N)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: ACTLFDRXTDCETR-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 409.53, ALogP 3.5, HBA 6, HBD 2, PSA 107.36, QED 0.8
Compound (SMILES): Cc1noc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1
InChIKey: YHEFHAAZUQQTLM-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 434.5, ALogP 3.31, HBA 8, HBD 1, PSA 120.26, QED 0.66
Compound (SMILES): Cc1nnc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)o1
InChIKey: SBCCKYGVKFCXND-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 434.5, ALogP 3.31, HBA 8, HBD 1, PSA 120.26, QED 0.66
Compound (SMILES): Cc1nnc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)s1
InChIKey: JUVZHZMVMIRCDO-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 450.57, ALogP 3.77, HBA 8, HBD 1, PSA 107.12, QED 0.64
Compound (SMILES): Cc1nnc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)[nH]1
InChIKey: LZSCWXMRIVANDY-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 433.52, ALogP 3.04, HBA 7, HBD 2, PSA 122.91, QED 0.65
Compound (SMILES): Cc1nnc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1C
InChIKey: DZFDAVIXIIKXSW-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 447.54, ALogP 3.05, HBA 8, HBD 1, PSA 112.05, QED 0.65
Compound (SMILES): Cc1noc(CC[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1
InChIKey: AITZPAZXUJQGAT-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.53, ALogP 3.7, HBA 8, HBD 1, PSA 120.26, QED 0.63
Compound (SMILES): Nc1ncnc2c1CN(c1ccc([C@H]3CC[C@H](CCO)CC3)cc1)CCO2
InChIKey: LECMHICNSGWRQV-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 368.48, ALogP 3.11, HBA 6, HBD 2, PSA 84.5, QED 0.86
Compound (SMILES): Nc1ncnc2c1CN(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)C(=O)CO2
InChIKey: HOOHPNKJMSXQJN-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 396.45, ALogP 2.73, HBA 6, HBD 2, PSA 118.64, QED 0.82
Compound (SMILES): Cc1nc(N)c2c(n1)OCCN(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)C2=O
InChIKey: BBCWEDCIZDFPDF-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 410.47, ALogP 3.15, HBA 6, HBD 2, PSA 118.64, QED 0.79
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(O)c4C3=O)cc2)CC1
InChIKey: OLFUJHSJGGHZHG-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 397.43, ALogP 2.97, HBA 6, HBD 2, PSA 112.85, QED 0.82
Compound (SMILES): COc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: DAWZGWAUTPPASC-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 411.46, ALogP 3.27, HBA 6, HBD 1, PSA 101.85, QED 0.81
Compound (SMILES): CNc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: DCGFOPLKVULKOE-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 410.47, ALogP 3.31, HBA 6, HBD 2, PSA 104.65, QED 0.78
Compound (SMILES): CN(C)c1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: VJSRRWHVHUZSNZ-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 424.5, ALogP 3.33, HBA 6, HBD 1, PSA 95.86, QED 0.79
Compound (SMILES): Nc1nccc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: UVRQFGJPJNQVEI-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.46, ALogP 3.45, HBA 5, HBD 2, PSA 105.75, QED 0.82
Compound (SMILES): Nc1ccnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc1)CCO2
InChIKey: CJEWHTUUJIZSOG-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 395.46, ALogP 3.45, HBA 5, HBD 2, PSA 105.75, QED 0.82
Compound (SMILES): CC1(C)CN(c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)C(=O)c2c(N)ncnc2O1
InChIKey: BBTARKXAWLHLPD-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 424.5, ALogP 3.63, HBA 6, HBD 2, PSA 118.64, QED 0.77
Compound (SMILES): C[C@H]1CN(c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)C(=O)c2c(N)ncnc2O1
InChIKey: GYURLMXPLLUHTJ-KKUMJFAQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.47, ALogP 3.24, HBA 6, HBD 2, PSA 118.64, QED 0.79
Compound (SMILES): C[C@@H]1CN(c2ccc([C@H]3CC[C@H](CC(=O)O)CC3)cc2)C(=O)c2c(N)ncnc2O1
InChIKey: GYURLMXPLLUHTJ-RBSFLKMASA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 410.47, ALogP 3.24, HBA 6, HBD 2, PSA 118.64, QED 0.79
Compound (SMILES): Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIKey: HQQSUDOXVLBEHH-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.29, ALogP 1.41, HBA 5, HBD 1, PSA 81.34, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1
InChIKey: UINHCPIDBUYSEM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 312.37, ALogP 2.4, HBA 5, HBD 1, PSA 81.34, QED 0.87
Compound (SMILES): Nc1ncnc2c1C(=O)N(C1CCCC1)CCO2
InChIKey: QZUCYGALGIIQQM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 92100 nM (pChEMBL 4.039999961853027)
Descriptors: MW 248.29, ALogP 0.84, HBA 5, HBD 1, PSA 81.34, QED 0.8
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N2CCOc3ncnc(N)c3C2=O)CC1
InChIKey: IYJJMAZMGOHZMR-HAQNSBGRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 318.42, ALogP 2.5, HBA 5, HBD 1, PSA 81.34, QED 0.86
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CCC(=O)O)CC3)cc1)CCO2
InChIKey: SWPYNAWLPQZCEC-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 410.47, ALogP 3.24, HBA 6, HBD 2, PSA 118.64, QED 0.78
Compound (SMILES): CN(CC(=O)O)C(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: VUFZJFNCHFIXSW-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 467.53, ALogP 2.3, HBA 7, HBD 2, PSA 138.95, QED 0.66
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](Cc4nn[nH]n4)CC3)cc1)CCO2
InChIKey: IBRWLUSJPIEFEC-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 420.48, ALogP 2.13, HBA 8, HBD 2, PSA 135.8, QED 0.66
Compound (SMILES): COC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: VREDYRHKGZWDKN-SHTZXODSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 410.47, ALogP 2.93, HBA 7, HBD 1, PSA 107.64, QED 0.77
Compound (SMILES): NC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: NCMANXCQHVNYDA-HDJSIYSDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT-1-mediated triglyceride synthesis in human HT-29 cells using [3H]-glycerol as substrate incubated for 1 hr prior to substrate addition measured after 5 hrs by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.46, ALogP 2.25, HBA 6, HBD 2, PSA 124.43, QED 0.82
Compound (SMILES): CCNC(=O)C[C@H]1CC[C@H](c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)CC1
InChIKey: GHUQKVSFWUZIJR-WKILWMFISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 423.52, ALogP 2.9, HBA 6, HBD 2, PSA 110.44, QED 0.77
Compound (SMILES): O=c1[nH]cnc2c(CNCCP(=O)(O)O)c[nH]c12
InChIKey: BIYVJBNQPICUJB-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.2, ALogP -0.48, HBA 4, HBD 5, PSA 131.1, QED 0.37
Compound (SMILES): O=c1[nH]cnc2c(CNCCCP(=O)(O)O)c[nH]c12
InChIKey: BYPYXSLOGVUHEY-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using xanthine/PRPP assessed as xanthine/guanine conversion to xanthosine-5'-monophosphate/guanosine-5'-monophosphate by spectrophotometry in presence of PRPP
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 286.23, ALogP -0.09, HBA 4, HBD 5, PSA 131.1, QED 0.37
Compound (SMILES): CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3cccc4c(N(C)C)cccc34)c3ccccc23)CC1
InChIKey: QXWPFTKGGUFTQA-GZZLJNBRSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 551.72, ALogP 5.35, HBA 7, HBD 0, PSA 61.15, QED 0.27
Compound (SMILES): CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3nccn3C)c3ccccc23)CC1
InChIKey: JYGZYVXCQNPUHD-NLRVBDNBSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 462.58, ALogP 2.86, HBA 8, HBD 0, PSA 75.73, QED 0.43
Compound (SMILES): CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3cccc4c3OCCO4)c3ccccc23)CC1
InChIKey: FTRZMKVTSZPZLJ-ZTKZIYFRSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 516.62, ALogP 3.9, HBA 8, HBD 0, PSA 76.37, QED 0.37
Compound (SMILES): CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: MASWVKUXPXDWHT-NHFJDJAPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.59, ALogP 4.13, HBA 6, HBD 0, PSA 57.91, QED 0.42
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)n1c(-c2ccccc2)c(/C=N/N2CCN(C)CC2)c2ccccc21
InChIKey: KUESICBAFAVYLK-NDZAJKAJSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 537.09, ALogP 5.1, HBA 7, HBD 0, PSA 67.14, QED 0.32
Compound (SMILES): CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3ccc(F)cc3)c3ccccc23)CC1
InChIKey: BPURISIIOQRMLB-TURZUDJPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.58, ALogP 4.27, HBA 6, HBD 0, PSA 57.91, QED 0.4
Compound (SMILES): CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3cccc4ccccc34)c3ccccc23)CC1
InChIKey: SUMCZJCAGCXOIF-DFKUXCBWSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 508.65, ALogP 5.28, HBA 6, HBD 0, PSA 57.91, QED 0.3
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)n1c(C)c(/C=N/N2CCN(C)CC2)c2ccccc21
InChIKey: LJXFDPHIXQRMHI-MFKUBSTISA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 475.01, ALogP 3.74, HBA 7, HBD 0, PSA 67.14, QED 0.53
Compound (SMILES): Cc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(F)cc1
InChIKey: NDCYTSULTKHXSW-HZHRSRAPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.51, ALogP 2.91, HBA 6, HBD 0, PSA 57.91, QED 0.62
Compound (SMILES): Cc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: NRZRJLGAEIGVHZ-NLRVBDNBSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of 5HT-induced cAMP accumulation pretreated for 10 mins before 5HT addition measured after 1 hr
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 446.58, ALogP 3.92, HBA 6, HBD 0, PSA 57.91, QED 0.45
Compound (SMILES): OC[C@H]1O[C@@H](CNC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LHEKRJPKKLZBDY-SKWGZQBISA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using sucrose as substrate assessed as D-glucose release from substrate preincubated for 15 mins measured after 60 mins
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 309.36, ALogP -0.87, HBA 6, HBD 5, PSA 102.18, QED 0.44
Compound (SMILES): O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1
InChIKey: YWQBWLKLFWZEEH-OBPIAQAESA-N
Target: Oligo-1,6-glucosidase IMA1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53051
Assay: Inhibition of Saccharomyces cerevisiae alpha-glucosidase assessed as 4-nitrophenol release from 4-nitrophenyl alpha-D-glucopyranoside preincubated for 15 mins measured after 15 mins
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 342.3, ALogP -1.83, HBA 8, HBD 5, PSA 162.39, QED 0.31
Compound (SMILES): Nc1ncnc2c1C(=O)N(c1ccc([C@H]3CC[C@H](CC(=O)NC4CCCC4)CC3)cc1)CCO2
InChIKey: LRYCTAVSXCGHRE-IYARVYRRSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human full length DGAT-1 expressed in insect sf9 cells using [14C]decanoylCoA as substrate after 1.5 hrs by scintillation spectrometry
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 463.58, ALogP 3.82, HBA 6, HBD 2, PSA 110.44, QED 0.7
Compound (SMILES): CCN[C@@H](CC(C)(C)C)C(=O)N[C@H]1CC[C@@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: OONNSAGNBXOPBZ-TTYHFUOFSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.6, ALogP 3.64, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3cccc(C(F)(F)F)c3)C[C@@H]21
InChIKey: DUPDBRZPJSULCQ-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 397.49, ALogP 3.67, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(C(F)(F)F)cc3)C[C@@H]21
InChIKey: JYBFTQONFCVPEW-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 397.49, ALogP 3.67, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@H]1CC[C@@H]2CN(c3ccc(OC(F)(F)F)cc3)C[C@@H]21
InChIKey: ZUJQPZQLZLZMCC-FCLVOEFKSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 413.48, ALogP 3.55, HBA 4, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): O=C(N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21)C(C1CCCCC1)C1CCCCC1
InChIKey: FJAOHSBTUVUJTC-SKBVVQJISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of dofetilide binding to human ERG
Measurement: Ki = 9520 nM (pChEMBL 5.019999980926514)
Descriptors: MW 490.65, ALogP 6.81, HBA 2, HBD 1, PSA 32.34, QED 0.48
Compound (SMILES): CN[C@@H](CC(C)C)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIKey: JLWPCAPHVWDEPI-NBYUQASBSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 411.51, ALogP 3.67, HBA 3, HBD 2, PSA 44.37, QED 0.72
Compound (SMILES): CC(C)C[C@H](NS(C)(=O)=O)C(=O)N[C@@H]1CC[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@H]21
InChIKey: QREVORLPMDBERU-NBYUQASBSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 475.58, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): CC(C)C[C@H](N)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21
InChIKey: OAYFBRJWQSKSQE-HNONPPJISA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type Cav2.2 channel (unknown origin) by FLIPR assay
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.52, ALogP 2.59, HBA 4, HBD 2, PSA 92.5, QED 0.7