lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): COc1cc(OC)cc(N(CC#CC2CCNCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: CYCMDJPHKDFINU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.59, ALogP 4.19, HBA 8, HBD 1, PSA 77.33, QED 0.41
Compound (SMILES): O=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1
InChIKey: GJUWVTJJMMQPAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor by liquid scintillation counting method
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 334.42, ALogP 3.2, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: RDONXGFGWSSFMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged human BRD4 BD1 to BD2 (K57 to K550 residues) by isothermal titration calorimetry
Measurement: Kd < 10 nM (pChEMBL 8)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WCIAPCXKGZRGFQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.47, ALogP 3.14, HBA 8, HBD 1, PSA 91.32, QED 0.51
Compound (SMILES): COc1cc(OC)cc(N(CC(=O)NC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: WGWDCACWYPRSFY-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.54, ALogP 3.71, HBA 8, HBD 1, PSA 94.4, QED 0.43
Compound (SMILES): CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UXQDWARBDDDTKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChIKey: QIWDGSYHBCMXSI-UHFFFAOYSA-J
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.16, ALogP 2.09, HBA 4, HBD 4, PSA 133.52, QED 0.62
Compound (SMILES): CCCO[C@H]1[C@@H]([C@@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)OC(OCC)[C@@H]1O
InChIKey: UOYOWSGCMGEQHC-MSEXXDKFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.43, ALogP 5.01, HBA 6, HBD 1, PSA 66.38, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IGLYMJRIWWIQQE-QUOODJBBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydroxyquinoline after 40 mins by LC-MS/MS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 266.39
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: ATP competitive inhibition of human DYRK2
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 463.56, ALogP 3.95, HBA 8, HBD 2, PSA 124, QED 0.42
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DYLUUSLLRIQKOE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.38, ALogP 4.29, HBA 8, HBD 3, PSA 108.74, QED 0.46
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-WXRXAMBDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 79000.5 nM (pChEMBL 4.099999904632568)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): O=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1
InChIKey: GJUWVTJJMMQPAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor by liquid scintillation counting method
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 334.42, ALogP 3.2, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: RDONXGFGWSSFMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD1 to BD2 (P24 to A416 residues) (unknown origin)
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UXQDWARBDDDTKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChIKey: QIWDGSYHBCMXSI-UHFFFAOYSA-J
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.16, ALogP 2.09, HBA 4, HBD 4, PSA 133.52, QED 0.62
Compound (SMILES): CCCO[C@H]1[C@@H]([C@@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)OC(OCC)[C@@H]1O
InChIKey: UOYOWSGCMGEQHC-MSEXXDKFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.43, ALogP 5.01, HBA 6, HBD 1, PSA 66.38, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IGLYMJRIWWIQQE-QUOODJBBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 266.39
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: ATP competitive inhibition of human Flt3 D835Y mutant
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 463.56, ALogP 3.95, HBA 8, HBD 2, PSA 124, QED 0.42
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DYLUUSLLRIQKOE-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 5300.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 473.38, ALogP 4.29, HBA 8, HBD 3, PSA 108.74, QED 0.46
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-WXRXAMBDSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human IDO1 using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by spectrophotometric method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): O=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1
InChIKey: GJUWVTJJMMQPAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor by liquid scintillation counting method
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 334.42, ALogP 3.2, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: RDONXGFGWSSFMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 to BD2 (G73 to A560 residues) (unknown origin)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UXQDWARBDDDTKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChIKey: QIWDGSYHBCMXSI-UHFFFAOYSA-J
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.16, ALogP 2.09, HBA 4, HBD 4, PSA 133.52, QED 0.62
Compound (SMILES): CCCO[C@H]1[C@@H]([C@@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)OC(OCC)[C@@H]1O
InChIKey: UOYOWSGCMGEQHC-MSEXXDKFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.43, ALogP 5.01, HBA 6, HBD 1, PSA 66.38, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IGLYMJRIWWIQQE-QUOODJBBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 28730 nM (pChEMBL 4.539999961853027)
Descriptors: MW 266.39
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human Flt3
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.56, ALogP 3.95, HBA 8, HBD 2, PSA 124, QED 0.42
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DYLUUSLLRIQKOE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.38, ALogP 4.29, HBA 8, HBD 3, PSA 108.74, QED 0.46
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-WXRXAMBDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 4497 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): O=C1Cc2cc(C(=O)CCCN3CCc4ccccc4C3)ccc2N1
InChIKey: GJUWVTJJMMQPAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5-HT2C receptor by liquid scintillation counting method
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.42, ALogP 3.2, HBA 3, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: RDONXGFGWSSFMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human N-terminal His6-tagged BRD4 BD1-BD2 (K57 to K550 residues) after 1 hr using alexa-647 conjugated probe by TR-FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UXQDWARBDDDTKG-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChIKey: QIWDGSYHBCMXSI-UHFFFAOYSA-J
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.16, ALogP 2.09, HBA 4, HBD 4, PSA 133.52, QED 0.62
Compound (SMILES): CCCO[C@H]1[C@@H]([C@@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)OC(OCC)[C@@H]1O
InChIKey: UOYOWSGCMGEQHC-MSEXXDKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.43, ALogP 5.01, HBA 6, HBD 1, PSA 66.38, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IGLYMJRIWWIQQE-QUOODJBBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley rat caudate putamen after 90 mins
Measurement: Ki = 58737 nM (pChEMBL 4.230000019073486)
Descriptors: MW 266.39
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: ATP competitive inhibition of human Flt4
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.56, ALogP 3.95, HBA 8, HBD 2, PSA 124, QED 0.42
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DYLUUSLLRIQKOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.38, ALogP 4.29, HBA 8, HBD 3, PSA 108.74, QED 0.46
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-WXRXAMBDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: RDONXGFGWSSFMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UXQDWARBDDDTKG-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChIKey: QIWDGSYHBCMXSI-UHFFFAOYSA-J
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.16, ALogP 2.09, HBA 4, HBD 4, PSA 133.52, QED 0.62
Compound (SMILES): CCCO[C@H]1[C@@H]([C@@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)OC(OCC)[C@@H]1O
InChIKey: UOYOWSGCMGEQHC-MSEXXDKFSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.43, ALogP 5.01, HBA 6, HBD 1, PSA 66.38, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IGLYMJRIWWIQQE-QUOODJBBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 12793 nM (pChEMBL 4.889999866485596)
Descriptors: MW 266.39
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: ATP competitive inhibition of human GSK3alpha
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 463.56, ALogP 3.95, HBA 8, HBD 2, PSA 124, QED 0.42
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DYLUUSLLRIQKOE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.38, ALogP 4.29, HBA 8, HBD 3, PSA 108.74, QED 0.46
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-WXRXAMBDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: RDONXGFGWSSFMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UXQDWARBDDDTKG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChIKey: QIWDGSYHBCMXSI-UHFFFAOYSA-J
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.16, ALogP 2.09, HBA 4, HBD 4, PSA 133.52, QED 0.62
Compound (SMILES): CCCO[C@H]1[C@@H]([C@@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)OC(OCC)[C@@H]1O
InChIKey: UOYOWSGCMGEQHC-MSEXXDKFSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.43, ALogP 5.01, HBA 6, HBD 1, PSA 66.38, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IGLYMJRIWWIQQE-QUOODJBBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsome
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 266.39
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3beta
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463.56, ALogP 3.95, HBA 8, HBD 2, PSA 124, QED 0.42
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DYLUUSLLRIQKOE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.38, ALogP 4.29, HBA 8, HBD 3, PSA 108.74, QED 0.46
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-WXRXAMBDSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: RDONXGFGWSSFMY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin binding to N-terminal His6-tagged BRD4 bromodomain 2 (344 to 455 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by biotin-labeled H4 peptide addition and measured after 10 mins by Alphascreen assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UXQDWARBDDDTKG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChIKey: QIWDGSYHBCMXSI-UHFFFAOYSA-J
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.16, ALogP 2.09, HBA 4, HBD 4, PSA 133.52, QED 0.62
Compound (SMILES): CCCO[C@H]1[C@@H]([C@@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)OC(OCC)[C@@H]1O
InChIKey: UOYOWSGCMGEQHC-MSEXXDKFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.43, ALogP 5.01, HBA 6, HBD 1, PSA 66.38, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IGLYMJRIWWIQQE-QUOODJBBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 266.39
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.56, ALogP 3.95, HBA 8, HBD 2, PSA 124, QED 0.42
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DYLUUSLLRIQKOE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.38, ALogP 4.29, HBA 8, HBD 3, PSA 108.74, QED 0.46
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12
Compound (SMILES): O[C@H](C[C@H]1c2c(F)cccc2-c2cncn21)[C@H]1CC[C@H](O)CC1
InChIKey: YGACXVRLDHEXKY-WXRXAMBDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 316.38, ALogP 2.89, HBA 4, HBD 2, PSA 58.28, QED 0.92
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: WIJZXSAJMHAVGX-DHLKQENFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.97, ALogP 4.32, HBA 6, HBD 1, PSA 119.29, QED 0.44
Compound (SMILES): Cn1cc(-c2[nH]c3cc(NC(=O)[C@H](N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1
InChIKey: NDEXUOWTGYUVGA-LJQANCHMSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 3558 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.49, ALogP 2.49, HBA 6, HBD 4, PSA 130.19, QED 0.52
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1
InChIKey: RDONXGFGWSSFMY-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.47, ALogP 4.37, HBA 5, HBD 2, PSA 93.19, QED 0.45
Compound (SMILES): CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: UXQDWARBDDDTKG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.41, ALogP 1.65, HBA 3, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): Cc1cc(OP(=O)([O-])[O-])c2ccccc2c1OP(=O)([O-])[O-].O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChIKey: QIWDGSYHBCMXSI-UHFFFAOYSA-J
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.16, ALogP 2.09, HBA 4, HBD 4, PSA 133.52, QED 0.62
Compound (SMILES): CCCO[C@H]1[C@@H]([C@@H](COCc2ccc(Cl)cc2)OCc2ccc(Cl)cc2)OC(OCC)[C@@H]1O
InChIKey: UOYOWSGCMGEQHC-MSEXXDKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 499.43, ALogP 5.01, HBA 6, HBD 1, PSA 66.38, QED 0.42
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1.N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IGLYMJRIWWIQQE-QUOODJBBSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 15 mins prior to substrate addition measured after 30 mins by luminescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 266.39
Compound (SMILES): Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1
InChIKey: SDEAXTCZPQIFQM-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.53, ALogP 5.09, HBA 10, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): CNCc1ccc(-c2cc(-c3nc(-c4ccc(S(=O)(=O)C(C)C)cc4)cnc3N)on2)cc1
InChIKey: JZCWLJDSIRUGIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: ATP competitive inhibition of human Mer
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 463.56, ALogP 3.95, HBA 8, HBD 2, PSA 124, QED 0.42
Compound (SMILES): CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: DYLUUSLLRIQKOE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 21454.3 nM (pChEMBL 4.670000076293945)
Descriptors: MW 473.38, ALogP 4.29, HBA 8, HBD 3, PSA 108.74, QED 0.46
Compound (SMILES): COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1
InChIKey: YRCHYHRCBXNYNU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 619.72, ALogP 6.22, HBA 8, HBD 3, PSA 97.4, QED 0.12