lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=N)c2ccccc2)cc1CCC1CCCC1
InChIKey: VHZCIQRAPSGZIC-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 receptor assessed as inhibition of inositol-1-phosphate production by cell-based assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.45, ALogP 5.26, HBA 2, HBD 2, PSA 45.11, QED 0.56
Compound (SMILES): COc1ccc(NC(=N)c2ccccc2)cc1CSc1ccccc1
InChIKey: JUHJTTYKTBJFHZ-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 receptor assessed as inhibition of inositol-1-phosphate production by cell-based assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.47, ALogP 5.42, HBA 3, HBD 2, PSA 45.11, QED 0.35
Compound (SMILES): COc1ccc(NC(=N)c2ccccc2)cc1CNC(=O)C1CCCC1
InChIKey: YXYDMYARBMCPDF-UHFFFAOYSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Antagonist activity at human GPR103 receptor assessed as inhibition of inositol-1-phosphate production by cell-based assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 351.45, ALogP 3.94, HBA 3, HBD 3, PSA 74.21, QED 0.55
Compound (SMILES): CN1CCC(c2cc(=O)[nH]o2)CC1
InChIKey: RFORRJWTWBSVQH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human full length Glu-plasminogen in buffer assessed as inhibition of interaction with fibrin preincubated for 15 mins followed by thrombin addition measured every 2 mins for 15 hrs by Spectra-Max reader analysis in presence of tPA
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP 0.78, HBA 3, HBD 1, PSA 49.24, QED 0.7
Compound (SMILES): Cn1oc(C2CCNCC2)cc1=O
InChIKey: WCIADTUSAHGEJH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human full length Glu-plasminogen in buffer assessed as inhibition of interaction with fibrin preincubated for 15 mins followed by thrombin addition measured every 2 mins for 15 hrs by Spectra-Max reader analysis in presence of tPA
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 182.22, ALogP 0.45, HBA 4, HBD 1, PSA 47.17, QED 0.69
Compound (SMILES): C[C@@H]1C[C@H](c2cc(=O)[nH]o2)CCN1
InChIKey: VYGDBUNFMFHVLJ-RNFRBKRXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human full length Glu-plasminogen in buffer assessed as inhibition of interaction with fibrin preincubated for 15 mins followed by thrombin addition measured every 2 mins for 15 hrs by Spectra-Max reader analysis in presence of tPA
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 182.22, ALogP 0.82, HBA 3, HBD 2, PSA 58.03, QED 0.68
Compound (SMILES): O=c1cc(C2CCNCC2)[nH]o1
InChIKey: OSMZMMPRYUBKJZ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human full length Glu-plasminogen in buffer assessed as inhibition of interaction with fibrin preincubated for 15 mins followed by thrombin addition measured every 2 mins for 15 hrs by Spectra-Max reader analysis in presence of tPA
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 168.2, ALogP 0.43, HBA 3, HBD 2, PSA 58.03, QED 0.64
Compound (SMILES): O=c1cc([C@H]2CCN[C@H](Cc3ccccc3)C2)o[nH]1
InChIKey: LNFPEBXLWIXQLF-QWHCGFSZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human full length Glu-plasminogen in buffer assessed as inhibition of interaction with fibrin preincubated for 15 mins followed by thrombin addition measured every 2 mins for 15 hrs by Spectra-Max reader analysis in presence of tPA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 258.32, ALogP 2.05, HBA 3, HBD 2, PSA 58.03, QED 0.89
Compound (SMILES): O=c1cc([C@H]2CCN[C@@H](Cc3ccccc3)C2)o[nH]1
InChIKey: LNFPEBXLWIXQLF-STQMWFEESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human full length Glu-plasminogen in buffer assessed as inhibition of interaction with fibrin preincubated for 15 mins followed by thrombin addition measured every 2 mins for 15 hrs by Spectra-Max reader analysis in presence of tPA
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 258.32, ALogP 2.05, HBA 3, HBD 2, PSA 58.03, QED 0.89
Compound (SMILES): CC(C)C[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1
InChIKey: CFKOLKAQDSAASE-UWVGGRQHSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 224.3, ALogP 1.85, HBA 3, HBD 2, PSA 58.03, QED 0.82
Compound (SMILES): CC(C)(C)C[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1
InChIKey: ORLPPUHANSFJCS-VHSXEESVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 238.33, ALogP 2.24, HBA 3, HBD 2, PSA 58.03, QED 0.83
Compound (SMILES): CC(C)(C)CC[C@H]1C[C@@H](c2cc(=O)[nH]o2)CCN1
InChIKey: UQUXRYFBAUAUQO-QWRGUYRKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 252.36, ALogP 2.63, HBA 3, HBD 2, PSA 58.03, QED 0.87
Compound (SMILES): O=c1cc([C@H]2CCN[C@@H](CC3CCCCC3)C2)o[nH]1
InChIKey: RFXLXOCXGKCDLJ-STQMWFEESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 264.37, ALogP 2.77, HBA 3, HBD 2, PSA 58.03, QED 0.88
Compound (SMILES): O=c1cc([C@H]2CCN[C@@H](CCc3ccccc3)C2)o[nH]1
InChIKey: RUNJHXCAYKNYJM-KBPBESRZSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 272.35, ALogP 2.44, HBA 3, HBD 2, PSA 58.03, QED 0.9
Compound (SMILES): O=c1cc([C@H]2CCN[C@@H](Cc3ccccc3F)C2)o[nH]1
InChIKey: FWYQTKXQDUQOJT-RYUDHWBXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 276.31, ALogP 2.19, HBA 3, HBD 2, PSA 58.03, QED 0.9
Compound (SMILES): O=c1cc([C@H]2CCN[C@@H](Cc3cccc(F)c3)C2)o[nH]1
InChIKey: GQBSOTILFRHBGN-AAEUAGOBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 276.31, ALogP 2.19, HBA 3, HBD 2, PSA 58.03, QED 0.9
Compound (SMILES): O=c1cc([C@H]2CCN[C@@H](Cc3ccc(F)cc3)C2)o[nH]1
InChIKey: ZAXMUQMLLJYFEG-AAEUAGOBSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to full length Glu-plasminogen in human plasma assessed as inhibition of interaction with fibrin in presence of tPA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 276.31, ALogP 2.19, HBA 3, HBD 2, PSA 58.03, QED 0.9
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3cccc4c3OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: DALSSRBLGSHFQN-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)N(C(=O)Nc3ccccc3)CCO4)cc2)CC1
InChIKey: XNHBCSVQYWMKRG-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3cnc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: WMJIXCOMDRUNPL-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.56, ALogP 5.93, HBA 4, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(n3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: SDCUHXDTXXRZJY-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 471.56, ALogP 5.93, HBA 4, HBD 2, PSA 91.76, QED 0.48
Compound (SMILES): CC1COc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc2N1C(=O)Nc1ccccc1
InChIKey: RJTJZLCAWKHIJO-JTKSQVOZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): CC1Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc2N(C(=O)Nc2ccccc2)C1=O
InChIKey: FECOMPJHIVPWHW-XPUGBJAQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.58, ALogP 6.45, HBA 4, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-JTKSQVOZSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): C[C@@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-YPAWHYETSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): C[C@H]1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NJUONLYAPKDMEZ-FKBYEOEOSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 484.6, ALogP 6.92, HBA 3, HBD 2, PSA 78.87, QED 0.41
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: CKVMEIJEGPQYJI-INCBEPGWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 498.62, ALogP 7.31, HBA 3, HBD 2, PSA 78.87, QED 0.37
Compound (SMILES): CCCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: LJQZGCMBQLQURX-BWZATIJHSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.65, ALogP 7.7, HBA 3, HBD 2, PSA 78.87, QED 0.34
Compound (SMILES): CC(C)C1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2O1
InChIKey: NUAITEJJHVVYDA-BTWCTINZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 512.65, ALogP 7.56, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Cc3ccccc3)cc2)CC1
InChIKey: YJIYGWCDPSNCBF-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 469.58, ALogP 6.07, HBA 3, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): N[C@H](C(=O)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21)c1ccccc1
InChIKey: FTNMZIMAMHKVSB-WURXVLGASA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 484.6, ALogP 5.53, HBA 4, HBD 2, PSA 92.86, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4S(=O)(=O)Cc3ccccc3)cc2)CC1
InChIKey: CGSGVAJAZHPRKW-AFARHQOCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.64, ALogP 5.83, HBA 4, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4c3nc4ccccc4o3)cc2)CC1
InChIKey: SIKGBQSGSOEPGB-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.55, ALogP 6.77, HBA 5, HBD 1, PSA 75.8, QED 0.35
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)CC1
InChIKey: CMODDFLJJAGBRI-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 556.56, ALogP 7.69, HBA 3, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): CCOc1ccc(NC(=O)N2CCOc3cc(-c4ccc([C@H]5CC[C@H](CC(=O)O)CC5)cc4)ccc32)cc1
InChIKey: ZVEHIMDEMHLHHY-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 514.62, ALogP 6.93, HBA 4, HBD 2, PSA 88.1, QED 0.36
Compound (SMILES): CCc1ccccc1NC(=O)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: FMKKAIFLCZQZCC-AFARHQOCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 498.62, ALogP 7.1, HBA 3, HBD 2, PSA 78.87, QED 0.38
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(F)(F)F)cc2)CC1
InChIKey: BVMLOBBNONPIAV-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 538.57, ALogP 7.55, HBA 3, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CC(C)c1ccccc1NC(=O)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: QQHQGTVGKYVFJT-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 512.65, ALogP 7.66, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1
InChIKey: ITEHKXYSOFECGJ-WGSAOQKQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1 expressed in Sf9 insect cells using [14C]-oleoyl-CoA by scintillation counting analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 556.56, ALogP 7.69, HBA 3, HBD 2, PSA 78.87, QED 0.32
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3C(=O)O)cc2)CC1
InChIKey: YMJBMVLHARZAQI-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.58, ALogP 6.23, HBA 4, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: FWDYUZARYCUJFL-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 485.58, ALogP 6.12, HBA 4, HBD 3, PSA 104.89, QED 0.38
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)NCc3ccccc3)cc2)CC1
InChIKey: SBQZMLOHJIAOOP-AFARHQOCSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 484.6, ALogP 6.21, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)NCCCCc3ccccc3)cc2)CC1
InChIKey: DZVSFDYALKWTCF-DIVCQZSQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 526.68, ALogP 7.03, HBA 3, HBD 2, PSA 78.87, QED 0.29
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)NC3CCCCC3)cc2)CC1
InChIKey: HZBQBOIKOONPMH-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 476.62, ALogP 6.34, HBA 3, HBD 2, PSA 78.87, QED 0.53
Compound (SMILES): CCCCCCCNC(=O)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: NGNUMTIXMPRBAL-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 492.66, ALogP 6.98, HBA 3, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): CC(C(=O)O)[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: DTPLMXBHQILBDN-JTKSQVOZSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 484.6, ALogP 6.78, HBA 3, HBD 2, PSA 78.87, QED 0.42
Compound (SMILES): O=C(C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1)NO
InChIKey: IMWUXYHHIFSDGX-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.58, ALogP 5.95, HBA 4, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)N1CCOc2cc(-c3ccc([C@H]4CC[C@H](Cc5nnn[nH]5)CC4)cc3)ccc21
InChIKey: BDFNWCJWLVVMQD-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 494.6, ALogP 5.81, HBA 5, HBD 2, PSA 96.03, QED 0.36
Compound (SMILES): CS(=O)(=O)NC(=O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: PQJJLSFCANBFSI-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 547.68, ALogP 5.52, HBA 5, HBD 2, PSA 104.81, QED 0.42
Compound (SMILES): O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc3c(c2)OCCN3C(=O)Nc2ccccc2)cc1
InChIKey: SADJVSZBLBNJOK-DHIUTWEWSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 470.53, ALogP 5.47, HBA 4, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: BNMAWKODXGBMCG-OYRHEFFESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OC[C@H]4C[C@@H]4C(=O)O)nc3)cc2O1
InChIKey: DSCRPKKTYZZEQD-QOMKKIOMSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.53, ALogP 5.06, HBA 5, HBD 2, PSA 100.99, QED 0.5
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CC4)nc3)cc2O1
InChIKey: URLWXGOPNVDEJP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 473.53, ALogP 5.2, HBA 5, HBD 2, PSA 100.99, QED 0.49
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC4(C(=O)O)CCC4)nc3)cc2O1
InChIKey: YARYTHZZFFJHJX-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.56, ALogP 5.59, HBA 5, HBD 2, PSA 100.99, QED 0.45
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIKey: AQCJSILNHNZZTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.55, ALogP 5.45, HBA 5, HBD 2, PSA 100.99, QED 0.47
Compound (SMILES): CCC1CN(C(=O)Nc2ccccc2)c2ccc(-c3cnc(OCC(C)(C)C(=O)O)nc3)cc2O1
InChIKey: LTZNOFGRHIPDCT-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 476.53, ALogP 4.84, HBA 6, HBD 2, PSA 113.88, QED 0.5
Compound (SMILES): CCc1ccccc1NC(=O)N1CC(C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-WDDOAMHJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-FIXSFTCYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): CCc1ccccc1NC(=O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21
InChIKey: PUQLADUSPHHAJY-CQOQZXRMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inhibition of CB1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.65, ALogP 7.48, HBA 3, HBD 2, PSA 78.87, QED 0.36
Compound (SMILES): Cc1ccc(Nc2ccc(-n3c(C)nc4cccnc43)cc2)nc1
InChIKey: OUTPIOUAWUKCPR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate after 1 hr by IMAP-FRET assay
Measurement: IC50 = 51.5 nM (pChEMBL 7.289999961853027)
Descriptors: MW 315.38, ALogP 4.18, HBA 5, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCc1nc2cccnc2n1-c1ccc(Nc2nc3ccccc3s2)cc1
InChIKey: SWGOJGDTMNOVSA-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate after 1 hr by IMAP-FRET assay
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 371.47, ALogP 5.34, HBA 6, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): CCc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1
InChIKey: DJDQTCZAFYTKNQ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate after 1 hr by IMAP-FRET assay
Measurement: IC50 = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 329.41, ALogP 4.43, HBA 5, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): CCCc1nc2cccnc2n1-c1ccc(Nc2nc3ccccc3s2)cc1
InChIKey: BKDSIDJUZMVWBI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate after 1 hr by IMAP-FRET assay
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 385.5, ALogP 5.73, HBA 6, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): CCCc1nc2cccnc2n1-c1ccc(Nc2ccc(C)cn2)cc1
InChIKey: OXAKSJQLHLRYAW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate after 1 hr by IMAP-FRET assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 343.43, ALogP 4.82, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): COc1nc2cccnc2n1C1CCC(Nc2nc3ccccc3s2)CC1
InChIKey: VYULUEPNGNRBCR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate after 1 hr by IMAP-FRET assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.49, ALogP 4.65, HBA 7, HBD 1, PSA 64.86, QED 0.56
Compound (SMILES): COc1nc2cccnc2n1C1CC(Nc2nc3ccccc3s2)C1
InChIKey: QSZCDYHTHAAFAW-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate after 1 hr by IMAP-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 351.44, ALogP 3.87, HBA 7, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): COc1nc2cccnc2n1[C@H]1C[C@@H](Nc2nc3ccccc3s2)C1
InChIKey: QSZCDYHTHAAFAW-TXEJJXNPSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate after 1 hr by IMAP-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 351.44, ALogP 3.87, HBA 7, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): COc1nc2cccnc2n1[C@H]1C[C@H](Nc2nc3ccccc3s2)C1
InChIKey: QSZCDYHTHAAFAW-HAQNSBGRSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A using cAMP as substrate after 1 hr by IMAP-FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 351.44, ALogP 3.87, HBA 7, HBD 1, PSA 64.86, QED 0.6
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: ZFERZAMPQIXCPM-QHCPKHFHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to His-tagged HIV integrase
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 405.49, ALogP 5.48, HBA 4, HBD 1, PSA 68.65, QED 0.62
Compound (SMILES): Cc1nc2c(ccc3ccccc32)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: ILBUHYAVBSVXKM-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to His-tagged HIV integrase
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 455.55, ALogP 6.63, HBA 4, HBD 1, PSA 68.65, QED 0.35
Compound (SMILES): Cc1nc2c(c(-c3ccc4c(c3)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)Cc1ccccc1-2
InChIKey: VJWXGVDHBADYJU-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to His-tagged HIV integrase
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 443.54, ALogP 5.89, HBA 4, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): Cc1nc2c(c(-c3ccc4c(c3)CCCO4)c1[C@H](OC(C)(C)C)C(=O)O)CCCc1ccccc1-2
InChIKey: QXKVEBCASQUKTG-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to His-tagged HIV integrase
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.6, ALogP 6.48, HBA 4, HBD 1, PSA 68.65, QED 0.47
Compound (SMILES): Cc1nc(-c2ccccc2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: UMDVVTSUJFCJFN-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to His-tagged HIV integrase
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 445.56, ALogP 6.3, HBA 4, HBD 1, PSA 68.65, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)cc1
InChIKey: SZDTTWREPHYCRJ-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.59, ALogP 6.61, HBA 4, HBD 1, PSA 68.65, QED 0.47
Compound (SMILES): Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)cc1C
InChIKey: TZKHFYHUFIQJEK-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 473.61, ALogP 6.92, HBA 4, HBD 1, PSA 68.65, QED 0.44
Compound (SMILES): Cc1cc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)ccc1Cl
InChIKey: LOTJXPPHWVHMID-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.03, ALogP 7.26, HBA 4, HBD 1, PSA 68.65, QED 0.4
Compound (SMILES): Cc1nc(-c2cccc(-c3cnn(C)c3)c2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: PMDBBHBNIHVBEJ-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 525.65, ALogP 6.7, HBA 6, HBD 1, PSA 86.47, QED 0.3
Compound (SMILES): Cc1nc(-c2cccc(-c3ccnn3C)c2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: DHNQTIQANILCBL-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 525.65, ALogP 6.7, HBA 6, HBD 1, PSA 86.47, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(-c3ccncc3)cc2)c(C)c(-c2ccc3c(c2)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: UJFPIBNJRKYTAR-HKBQPEDESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 522.65, ALogP 7.36, HBA 5, HBD 1, PSA 81.54, QED 0.28
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3)CCCO4)c2C)c(F)c1
InChIKey: QGFXVWIUPHWEPN-HKBQPEDESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 558.65, ALogP 7.71, HBA 6, HBD 1, PSA 94.68, QED 0.26
Compound (SMILES): Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3C)CCCO4)c2C)cc1C
InChIKey: BRICMASRSZMVBP-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 487.64, ALogP 7.22, HBA 4, HBD 1, PSA 68.65, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3Cl)NCCO4)c2C)cc1C
InChIKey: CMKJITUFHGOOEL-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 509.05, ALogP 7.05, HBA 5, HBD 2, PSA 80.68, QED 0.38
Compound (SMILES): Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1C
InChIKey: DQQCEFPUGHRAEE-VWLOTQADSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Apparent binding affinity to Trx-His-tagged HIV integrase
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.99, ALogP 7.24, HBA 3, HBD 1, PSA 59.42, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc(Cl)cc3)c2C)cc1
InChIKey: MODVORZURPOLGV-NDEPHWFRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 519.04, ALogP 7.9, HBA 5, HBD 1, PSA 85.45, QED 0.28
Compound (SMILES): Clc1ccc(Sc2c[nH]nc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: ZYGYGZWDRYFARC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 344.82, ALogP 4.65, HBA 4, HBD 1, PSA 47.14, QED 0.75
Compound (SMILES): Clc1ccc(Sc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: IKQQULCSHLUYPQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.92, ALogP 6.12, HBA 5, HBD 0, PSA 36.28, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cc1
InChIKey: NYBOJRFENCLMIM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.97, ALogP 5.89, HBA 5, HBD 0, PSA 51.96, QED 0.37
Compound (SMILES): Clc1ccc(Sc2cn(-c3cccnc3)nc2-c2ccc(-c3ncon3)cc2)cc1
InChIKey: DMWASDIKEOIMDD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 431.91, ALogP 5.79, HBA 7, HBD 0, PSA 69.63, QED 0.35
Compound (SMILES): CC(C)(O)c1cnc(-c2nn(-c3ccc(F)cc3)cc2Sc2ccc(Cl)cc2)cn1
InChIKey: SITUIEYOPZHJJE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 440.93, ALogP 5.5, HBA 6, HBD 1, PSA 63.83, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccccc3)oc2Sc2ccc(Cl)cc2)cc1
InChIKey: IYHPYFQXHPCAJW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 441.96, ALogP 6.22, HBA 5, HBD 0, PSA 60.17, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)cc1
InChIKey: MKBBGPWJTNSQAC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH lysate using AMCAA as substrate by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 460.94, ALogP 5.75, HBA 6, HBD 0, PSA 73.06, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)CCn1ccc2ncccc2c1=O)B(O)O
InChIKey: QVWSMLJHGXOLAN-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 331.18
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccccc2c1=O)B(O)O
InChIKey: BHKPXJXKNJTTJH-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 316.17
Compound (SMILES): CC(C)C[C@H](NC(=O)CCn1ccc2ccccc2c1=O)B(O)O
InChIKey: QCKLWTRAVKQTPI-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 330.19
Compound (SMILES): COc1cc2ccn(CCC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2cc1OC
InChIKey: QENHYISPYZEJBW-KRWDZBQOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.25
Compound (SMILES): CC(C)C[C@H](NC(=O)Cn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIKey: NMDMIYLRVMRXMM-AWEZNQCLSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 395.06
Compound (SMILES): CC(C)C[C@H](NC(=O)CCn1ccc2ccc(Br)cc2c1=O)B(O)O
InChIKey: WREIZYPEAUQVDU-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.09
Compound (SMILES): CC(C)CCNC(=O)CCn1ccc2ncccc2c1=O
InChIKey: FPZBXXXRJQVZJJ-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 287.36, ALogP 1.95, HBA 4, HBD 1, PSA 63.99, QED 0.88
Compound (SMILES): CC(C)CCNC(=O)CCn1cc(Br)c2ncccc2c1=O
InChIKey: KBCCCMSXXWIVPH-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human erythrocytes using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.26, ALogP 2.71, HBA 4, HBD 1, PSA 63.99, QED 0.86
Compound (SMILES): CC(C)CCNC(=O)Cn1ccc2ccc(Br)cc2c1=O
InChIKey: YQYSOQQQHUHRHC-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s immuno proteasome beta5i subunit assessed as substrate hydrolysis using Suc-Leu-Leu-Val-Tyr-AMC as flurogenic substrate at 0.004 mg/ml measured for 10 mins by fluorescence assay
Measurement: Ki = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 351.24, ALogP 2.93, HBA 3, HBD 1, PSA 51.1, QED 0.9
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(-c3nnc(-c4cccc(Cl)c4)o3)c2)cc1OC
InChIKey: CGWPDZGXISHWDP-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase
Measurement: IC50 = 15450 nM (pChEMBL 4.809999942779541)
Descriptors: MW 449.89, ALogP 5.26, HBA 6, HBD 1, PSA 86.48, QED 0.41
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCO)c3)o2)cc1
InChIKey: ZQSZVNJWWRJXNQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase (unknown origin)
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 351.41, ALogP 3.81, HBA 5, HBD 2, PSA 88.25, QED 0.63
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCCCO)c3)o2)cc1
InChIKey: INCXLOIITHWYDT-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase (unknown origin)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 379.46, ALogP 4.59, HBA 5, HBD 2, PSA 88.25, QED 0.53
Compound (SMILES): Cc1ccc(-c2nnc(-c3cccc(NC(=O)CCCCc4nnn[nH]4)c3)o2)cc1
InChIKey: NBZZBMPISQHWBG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase (unknown origin)
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 403.45, ALogP 3.58, HBA 7, HBD 2, PSA 122.48, QED 0.43
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCCOCC4)c3)CC2)nn1C
InChIKey: KZOXYCHDEODHMX-HNRBIFIRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 656.76, ALogP 5.12, HBA 9, HBD 3, PSA 130.84, QED 0.23
Compound (SMILES): Cc1nc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)cs1
InChIKey: PMZUGYSCCVZJQF-WMPKNSHKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using [3H]cAMP by packard topcount scintillation counting analysis
Measurement: IC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 645.76, ALogP 5.45, HBA 9, HBD 3, PSA 125.91, QED 0.22