lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCC(=O)N1CCN(c2cccc(F)c2)CC1)CCC1c2ccccc2-c2ccccc21.Cl
InChIKey: DAFIHEUQIIAYRJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28646
Assay: Binding affinity to rat sst1 receptor
Measurement: Kd = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 457.59, ALogP 5, HBA 3, HBD 0, PSA 26.79, QED 0.5
Compound (SMILES): Fc1cc(-c2nc3ccccc3s2)ccc1Nc1ncnc2cc(Cl)ccc12
InChIKey: RKGNVOKYSGKVQZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.87, ALogP 6.44, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): Cc1cc2c(Nc3ccc(-c4nc5ccccc5s4)cc3)ncnc2cc1Cl
InChIKey: WNODPKRHMJHRHJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B by virtual HTS assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.91, ALogP 6.61, HBA 5, HBD 1, PSA 50.7, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3)c2cc1OC
InChIKey: CCIYHYFLYIQCJR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.49, ALogP 5.67, HBA 7, HBD 1, PSA 69.16, QED 0.4
Compound (SMILES): COc1cc2ncnc(Nc3ccc(-c4nc5ccccc5s4)cc3C)c2cc1OC
InChIKey: ILOAUSWXRCKWFH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by microplate scintillation counting
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 428.52, ALogP 5.98, HBA 7, HBD 1, PSA 69.16, QED 0.37
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C(=O)O)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: NLLKMGBGDWKEBJ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 469.45, ALogP 4.72, HBA 7, HBD 2, PSA 131.63, QED 0.27
Compound (SMILES): Cn1cncc1C(O)(c1ccc([N+](=O)[O-])cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: TYNWPOCZDGESRZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.44, ALogP 4.93, HBA 8, HBD 1, PSA 137.47, QED 0.27
Compound (SMILES): COc1ccc(C(O)(c2cc3cc([N+](=O)[O-])cc(-c4ccccc4)c3o2)c2cncn2C)cc1
InChIKey: IFKAALRNWXMIOI-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.47, ALogP 5.03, HBA 7, HBD 1, PSA 103.56, QED 0.28
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1cc2cc([N+](=O)[O-])cc(-c3ccccc3)c2o1
InChIKey: NOCAUXIJQHYHJE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human FTase
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 450.45, ALogP 4.9, HBA 7, HBD 1, PSA 118.12, QED 0.3
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)F)cc1
InChIKey: VDLINOGFWKLZFK-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in baculovirus insect cell system assessed as conversion of [3H]cortisone to [3H]cortisol by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 405.54, ALogP 3.22, HBA 4, HBD 0, PSA 53.51, QED 0.74
Compound (SMILES): CC(c1ccncc1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1
InChIKey: DITLQKIQKDAIBV-QNSVNVJESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 401.58, ALogP 3.84, HBA 4, HBD 0, PSA 53.51, QED 0.78
Compound (SMILES): C[C@@H]1CN(CCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KCQXBMXXGBBPNC-GOSISDBHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 401.58, ALogP 3.32, HBA 4, HBD 0, PSA 53.51, QED 0.77
Compound (SMILES): C[C@@H]1CN(CCCc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: COUWYGSTDBDLQS-LJQANCHMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 415.6, ALogP 3.71, HBA 4, HBD 0, PSA 53.51, QED 0.72
Compound (SMILES): C[C@@H]1CN(Cc2ccncc2)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WLDFBXGCKXAERK-QGZVFWFLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of full length human recombinant 11beta-HSD1 expressed in HEK293 cells in absence of NADPH
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 387.55, ALogP 3.27, HBA 4, HBD 0, PSA 53.51, QED 0.81
Compound (SMILES): CCCCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO
InChIKey: LBZQYTSEBJYSMU-ACCUITESSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.5, ALogP 3.84, HBA 5, HBD 3, PSA 87.38, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCCO)NO
InChIKey: PUCZIAQPFJHBQT-FMIVXFBMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.43, ALogP 2.72, HBA 5, HBD 3, PSA 87.38, QED 0.33
Compound (SMILES): CC(Cc1nc2cc(/C=C/C(=O)NO)ccc2n1CCCO)c1ccccc1
InChIKey: IDJHTRCRTCGYIP-PKNBQFBNSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.46, ALogP 3.28, HBA 5, HBD 3, PSA 87.38, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(COCc1ccccc1)n2CCCO)NO
InChIKey: OGQQJAWBKVRPGO-CSKARUKUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 381.43, ALogP 2.65, HBA 6, HBD 3, PSA 96.61, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc2nc(CCc3ccccc3)[nH]c2c1)NO
InChIKey: PPAPPIJCDNZARX-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 by fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 307.35, ALogP 2.87, HBA 3, HBD 3, PSA 78.01, QED 0.39
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2cccc(F)c2)c2nc(NC3CC3)ncc21
InChIKey: QKENJSZXIDEZOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.43, ALogP 3.35, HBA 7, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2cccc(C)c2)c2nc(NC3CC3)ncc21
InChIKey: NFNDSYDEZWGWHU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 401.47, ALogP 3.52, HBA 7, HBD 1, PSA 73.97, QED 0.54
Compound (SMILES): COc1ccccc1Cn1c(=O)n(-c2cccc(OC(F)(F)F)c2)c2nc(NC3CC3)ncc21
InChIKey: OTFTWNAYKJBJDD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH-58261 from human recombinant adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 471.44, ALogP 4.11, HBA 8, HBD 1, PSA 83.2, QED 0.44
Compound (SMILES): CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1
InChIKey: VNBRGSXVFBYQNN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 512.9, ALogP 5.19, HBA 7, HBD 2, PSA 108.47, QED 0.35
Compound (SMILES): Oc1nc(SCc2ccc(Cl)cc2)nc2c1CCC2
InChIKey: HKDAECHYHSQLRG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 by HxBPyne probe-based competitive activity based protein profiling assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 292.79, ALogP 3.62, HBA 4, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): CCN1C(=O)/C(=C2/Sc3ccccc3N2CCCS(=O)(=O)O)SC1=S
InChIKey: ZHNBFYMZDUSWSL-OWBHPGMISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.57, ALogP 2.93, HBA 7, HBD 1, PSA 77.92, QED 0.45
Compound (SMILES): Cc1ccc(Cn2nnc3c(=O)n(Cc4cccc(C)c4)cnc32)cc1
InChIKey: ODVUAHLXSDZCOK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.41, ALogP 2.7, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): COc1ccc(CSc2nc(C)cc(O)n2)cc1
InChIKey: XMFWHLZTTUUQHL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 by HxBPyne probe-based competitive activity based protein profiling assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.33, ALogP 2.79, HBA 5, HBD 1, PSA 55.24, QED 0.68
Compound (SMILES): CCCCCCOc1ccc(C(CC(=O)O)C(N)=O)cc1
InChIKey: RRXQHLQCQYPPMF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 by HxBPyne probe-based competitive activity based protein profiling assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 293.36, ALogP 2.69, HBA 3, HBD 2, PSA 89.62, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CSc2nc(O)c3c(-c4cccs4)csc3n2)o1
InChIKey: HLLDDDNIWYZZJY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.49, ALogP 4.8, HBA 9, HBD 1, PSA 85.45, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: MOFHEJYRFDDJMD-RNUUNTDPSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 46600 nM (pChEMBL 4.329999923706055)
Descriptors: MW 413.45, ALogP 0.84, HBA 8, HBD 0, PSA 108.44, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(C)=O
InChIKey: MOSNISIZWMRDTO-BQBZGAKWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 73700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 212.21, ALogP 0.46, HBA 4, HBD 0, PSA 95.37, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)/C=C/c1ccc(OC)c(OC)c1
InChIKey: QPFMXZZJEFJTTA-YTDWTQRBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 360.37, ALogP 2.17, HBA 6, HBD 0, PSA 113.83, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N)CN1C(C)=O
InChIKey: MSYDJEJTQXSRBR-BQBZGAKWSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 186.21, ALogP -0.89, HBA 4, HBD 1, PSA 72.63, QED 0.54
Compound (SMILES): COC(=O)[C@@H]1C[C@H](N)CN1C(=O)CCc1ccc(OC)c(OC)c1
InChIKey: DXYYQAQGIUPDKU-STQMWFEESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 336.39, ALogP 0.74, HBA 6, HBD 1, PSA 91.09, QED 0.77
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccc2ccccc12
InChIKey: SDOFUWGGNPWURO-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 76.11, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc2ccccc2c1
InChIKey: PJWXRSJKBBPSHZ-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.46, ALogP 5.05, HBA 4, HBD 1, PSA 76.11, QED 0.66
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccc(-c2ccccc2)cc1
InChIKey: QRUXZHSOAGNMMU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 418.5, ALogP 5.56, HBA 4, HBD 1, PSA 76.11, QED 0.6
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2)C3)ccc1OCc1c(F)cccc1Cl
InChIKey: TXIMXXRGVHGWDT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 530.98, ALogP 6.28, HBA 6, HBD 1, PSA 94.57, QED 0.4
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: QSEJUFNTTKWQER-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1-alpha-induced chemotaxis after 3 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 439.87, ALogP 5.01, HBA 2, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIKey: MHXWKBQZKBYQFQ-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1-alpha-induced chemotaxis after 3 hrs
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 474.31, ALogP 5.67, HBA 2, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1F
InChIKey: CBWXWWZGSKPBOX-GOSISDBHSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1-alpha-induced chemotaxis after 3 hrs
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 457.86, ALogP 5.15, HBA 2, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1NC(=O)N1CCC[C@@H]1C(=O)N(C)Cc1ccc(Cl)cc1
InChIKey: VGKHYFSWFRIGOW-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1-alpha-induced chemotaxis after 3 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 453.89, ALogP 5.32, HBA 2, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)no2)c(OC)c1
InChIKey: VNLYWXSBBWPODL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.3, ALogP 3.42, HBA 5, HBD 0, PSA 57.38, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc(F)cc3)n2)c1
InChIKey: MZWKUYWUBBRDEQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 254.26, ALogP 3.85, HBA 3, HBD 0, PSA 38.92, QED 0.7
Compound (SMILES): COc1ccc(-c2noc(-c3ccccc3F)n2)cc1
InChIKey: DANKTKKLNXAGKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.26, ALogP 3.55, HBA 4, HBD 0, PSA 48.15, QED 0.73
Compound (SMILES): COc1ccccc1-c1noc(-c2ccccc2)n1
InChIKey: QCTWQSIGJANDRV-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): COc1ccccc1-c1noc(-c2ccncc2)n1
InChIKey: POMSYFVYQLTSBL-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: Inhibition of luciferin binding site of Photuris pennsylvanica luciferase by noncompetitive inhibition assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 253.26, ALogP 2.81, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): c1coc(-c2nc(-c3ccncc3)no2)c1
InChIKey: FEDNOYAGHHUWBI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 213.2, ALogP 2.39, HBA 5, HBD 0, PSA 64.95, QED 0.65
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc(N(C)C)cc2)no1
InChIKey: OICVEUMKDACCNQ-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of luciferin binding site of Photinus pyralis luciferase by noncompetitive inhibition assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.34, ALogP 3.48, HBA 5, HBD 0, PSA 51.39, QED 0.74
Compound (SMILES): O=C1NC(=O)C2C3c4ccccc4C(c4ccccc43)C12
InChIKey: IWCDJJOTDGAXEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 2.17, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): COc1cc(/C=N/NC(N)=S)cc(OC)c1OC
InChIKey: DMATYSZHGOMQEH-AWNIVKPZSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 269.33, ALogP 0.88, HBA 5, HBD 2, PSA 78.1, QED 0.47
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: HOBWTDDVUCBMFK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.77, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(C)=O
InChIKey: GWMUMTFKARYGPQ-AAEUAGOBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 335.32, ALogP 0.49, HBA 6, HBD 1, PSA 118.85, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(OC)c(OC)c(OC)c2)CN1C(C)=O
InChIKey: OUMSFTNGCOEURQ-STQMWFEESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 98400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 380.4, ALogP 0.6, HBA 7, HBD 1, PSA 103.4, QED 0.72
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2cccnc2)CN1C(C)=O
InChIKey: CWNWOKPLGFDZMG-RYUDHWBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 78400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 291.31, ALogP -0.03, HBA 5, HBD 1, PSA 88.6, QED 0.79
Compound (SMILES): CC(=O)N1C[C@@H](NC(=O)/C=C/c2ccccc2)C[C@H]1C(=O)NO
InChIKey: ZXIFZTOARITQIS-SWICKSTGSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 56100 nM (pChEMBL 4.25)
Descriptors: MW 317.35, ALogP 0.31, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): COc1ccc(CCC(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: KITOUJSPQKANAY-IRXDYDNUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 442.47, ALogP 0.94, HBA 7, HBD 3, PSA 130.09, QED 0.41
Compound (SMILES): COc1ccc(CCC(=O)N2C[C@@H](NC(=O)/C=C/c3ccccc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: XOPFIARROALHID-UNERYHBUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 96600 nM (pChEMBL 4.010000228881836)
Descriptors: MW 467.52, ALogP 1.94, HBA 6, HBD 3, PSA 117.2, QED 0.29
Compound (SMILES): COc1cc(C(=O)N[C@H]2C[C@@H](C(=O)O)N(C(C)=O)C2)cc(OC)c1OC
InChIKey: SMSVBYMJAZEGBX-RYUDHWBXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase N by microtiter plate fluorimetric assay
Measurement: IC50 = 51400 nM (pChEMBL 4.289999961853027)
Descriptors: MW 366.37, ALogP 0.52, HBA 6, HBD 2, PSA 114.4, QED 0.75
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccccc2Cl)C3)cc1
InChIKey: KDNNKGOGBWGZFU-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 406.87, ALogP 4.56, HBA 5, HBD 1, PSA 85.34, QED 0.81
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2ccc(OC)c(OC)c2)C3)cc1
InChIKey: LCDIUIWMRAIVNG-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 432.48, ALogP 3.92, HBA 7, HBD 1, PSA 103.8, QED 0.76
Compound (SMILES): COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1
InChIKey: YBMGNDPBARCLFT-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.48, ALogP 5.06, HBA 5, HBD 1, PSA 85.34, QED 0.64
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccco3)C2)C1c1ccccc1
InChIKey: TZHOXPGRQKCHJW-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 332.36, ALogP 3.49, HBA 5, HBD 1, PSA 89.25, QED 0.91
Compound (SMILES): Cc1cc(C(F)(F)F)cc(C)c1NC(=O)N1CCC[C@@H]1C(=O)N(C)Cc1ccc(Cl)cc1
InChIKey: QUODBAMVWAHQGL-LJQANCHMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at human CCR1 in THP1 cells assessed as inhibition of MIP-1-alpha-induced chemotaxis after 3 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.92, ALogP 5.63, HBA 2, HBD 1, PSA 52.65, QED 0.63
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1
InChIKey: RNIPSPODSCRMSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.8, ALogP 4.43, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIKey: HBSKJUIYDCEXCH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 296.35, ALogP 3.91, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(C)cc1
InChIKey: BWLFWOLXVIYAKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 4.08, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccccc2)CC1c1ccc(OC)cc1
InChIKey: UUFYFLSFNOPPKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.78, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccccc1
InChIKey: LRLOJPFTHBSIPG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 312.8, ALogP 4.43, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(Cl)cc1
InChIKey: DRIJYOJIDRJOIY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 347.25, ALogP 5.08, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC
InChIKey: AKOSAZUQCGCWJD-IWDGFTLQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 440.46, ALogP 1.02, HBA 7, HBD 3, PSA 130.09, QED 0.33
Compound (SMILES): Oc1cccc(CNCCC=C(c2ccccc2)c2ccccc2)c1
InChIKey: OXXMHBHCRXLDSD-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 329.44, ALogP 5, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): COc1ccc(CNCCC=C(c2ccccc2)c2ccccc2)cc1O
InChIKey: WEZXNINTRZYZHE-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 359.47, ALogP 5.01, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): Oc1ccccc1CNCCC(c1ccccc1)c1ccccc1
InChIKey: ZMXFPFXKJCTLTM-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): Oc1cccc(CNCCC(c2ccccc2)c2ccccc2)c1
InChIKey: KPMRPOZRUMKOJS-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 317.43, ALogP 4.7, HBA 2, HBD 2, PSA 32.26, QED 0.62
Compound (SMILES): Cc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: JYAHFMKZJRVTDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase K103N mutant
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 292.27, ALogP 3.55, HBA 4, HBD 1, PSA 85.49, QED 0.78
Compound (SMILES): CCc1n[nH]c2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: SXPOHHRAMKMEHU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase K103N mutant
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 306.3, ALogP 3.8, HBA 4, HBD 1, PSA 85.49, QED 0.8
Compound (SMILES): Cc1n[nH]c2c(CO)ccc(Oc3cc(C#N)cc(C#N)c3)c12
InChIKey: GYIOHTJWSJFTCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of HIV1 reverse transcriptase K103N mutant
Measurement: IC50 = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 304.31, ALogP 2.9, HBA 5, HBD 2, PSA 105.72, QED 0.77
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KXTNVIDEZYPXDD-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 393.42, ALogP 3.86, HBA 7, HBD 1, PSA 119.25, QED 0.62
Compound (SMILES): N#CC1=C(N)OC2=C(C(=O)CC(c3ccccc3)C2)C1c1cccnc1
InChIKey: BPSSRMKDODSXFM-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Displacement of [3H]D-Asp from human EAAT1 receptor expressed in HEK293 cells
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 343.39, ALogP 3.29, HBA 5, HBD 1, PSA 89, QED 0.9
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl
InChIKey: UWJVRSIGHHSDSJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 411.34, ALogP 7.21, HBA 3, HBD 2, PSA 53.6, QED 0.37
Compound (SMILES): CNC(=O)OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: ACWHBXMNFZBKMU-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 574.76, ALogP 1.67, HBA 10, HBD 4, PSA 143.65, QED 0.26
Compound (SMILES): O=c1[nH]cnc2c(CN(CCO)C(CO)CO)c[nH]c12
InChIKey: KNDXZJHKOLSSIH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human PNP by xanthine-oxidase coupled assay
Measurement: Ki = 0.469 nM (pChEMBL 9.329999923706055)
Descriptors: MW 282.3, ALogP -1.6, HBA 6, HBD 5, PSA 125.47, QED 0.42
Compound (SMILES): O=c1[nH]cnc2c(CNC[C@@H](O)CO)c[nH]c12
InChIKey: IJHZSCKDZFXYFB-SSDOTTSWSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q8T9Z7
Assay: Inhibition Assay: The inhibitor dissociation constants reported in Table 1 below are for phosphorolysis of inosine by PNP and were based on reaction rates measurements with different inhibitor concentrations. Reactions were started by addition of 0.05 ug of human or Plasmodium falciparum purine nucleoside phosphaorylase (HsPNP and PfPNP, respectively; final concentration 1.4 nM) to 1 mM inosine in 50 mM KPO4, pH=7.5 buffer with xanthine oxidase added to final concentration 60 mU/mL at 25 C. In the coupled assay, hypoxanthine formed by phosphorolysis of inosine was oxidized to uric acid and followed spectrophotometrically at 293 nm (extinction coefficient for uric acid epsilon(293)=12.9 mM-1). The dissociation constant for slow-onset tight-binding inhibitors was determined from reaction rates after slow onset inhibition had occurred according to the equation uÂ =(kcat x S)/(Km(1+l/Kd)+S), where uÂ  is the steady state reaction rate after the slow-onset inhibition period has reached equilibrium.
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 238.25, ALogP -1.31, HBA 5, HBD 5, PSA 114.03, QED 0.44
Compound (SMILES): Nc1nc2c(CN3C[C@H](CO)[C@@H](O)C3)c[nH]c2c(=O)[nH]1
InChIKey: GSPTUGDLYPMLCQ-SFYZADRCSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I3X4
Assay: Inhibition of Plasmodium falciparum His-tagged PNP expressed in Escherichia coli assessed as inhibitor constant for enzyme-inhibitor complex formation by measuring reduction in uric acid formation by spectrophotometric method
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 279.3, ALogP -1.38, HBA 6, HBD 5, PSA 131.26, QED 0.47
Compound (SMILES): CCC(C#N)(CC)c1ccc(CCC2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc1F
InChIKey: WPYAWZXOAVVWRH-UHFFFAOYSA-N
Target: Hepatitis C virus NS5B RNA-dependent RNA polymerase (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q8JXU8
Assay: Inhibition of Hepatitis C virus NS5B polymerase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 559.69, ALogP 6.32, HBA 8, HBD 1, PSA 113.4, QED 0.31
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1
InChIKey: QIGVYXWNDIFSOI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 330.79, ALogP 4.57, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(C)cc1
InChIKey: OIWASXVAEWLAKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 326.83, ALogP 4.74, HBA 2, HBD 0, PSA 32.67, QED 0.8
Compound (SMILES): CCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(OC)cc1
InChIKey: ACAVXDBUABGPBE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 342.83, ALogP 4.44, HBA 3, HBD 0, PSA 41.9, QED 0.82
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccccc1
InChIKey: GIVLSAXTTOAZDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 296.35, ALogP 3.91, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(Cl)cc1
InChIKey: UGBVKFVGFGVNCF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.79, ALogP 4.57, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): CCC(=O)N1N=C(c2ccc(F)cc2)CC1c1ccc(F)cc1
InChIKey: JKJWOXRSNWETGF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Bos taurus
UniProt: P56560
Assay: Inhibition of bovine mitochondrial MAOB
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 314.33, ALogP 4.05, HBA 2, HBD 0, PSA 32.67, QED 0.84
Compound (SMILES): COc1ccc(C(OCCNCc2ccccc2O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: ANIYXLFRLIXJHK-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 499.61, ALogP 5.52, HBA 6, HBD 2, PSA 69.18, QED 0.2
Compound (SMILES): COc1ccc(C(OCCNCc2cccc(O)c2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: XUSDGUGFYGXGBU-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of [3H]GABA uptake at mouse GAT3 expressed in HEK cells
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 499.61, ALogP 5.52, HBA 6, HBD 2, PSA 69.18, QED 0.2
Compound (SMILES): COc1ccc(C(OCCNCc2ccc(OC)c(O)c2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: ABXMUSSRHPUIJT-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of [3H]GABA uptake at mouse GAT2 expressed in HEK cells
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 529.63, ALogP 5.52, HBA 7, HBD 2, PSA 78.41, QED 0.17
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: MCVFKNHXPZRVBQ-VLIAUNLRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Affinity towards Matrix metalloprotease-1 (MMP-1)
Measurement: Ki = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 338.41, ALogP 2.74, HBA 3, HBD 2, PSA 69.64, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)ssc2=S)cc1
InChIKey: BGIQYKQEVPQNNH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 364.54, ALogP 5.28, HBA 5, HBD 0, PSA 34.14, QED 0.47
Compound (SMILES): Cc1ccc(-c2ssc(=S)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: AQBUVHORPKBIAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.57, ALogP 5.59, HBA 5, HBD 0, PSA 34.14, QED 0.44
Compound (SMILES): Oc1ccc(-c2ssc(=S)c2-c2ccc(O)cc2)cc1
InChIKey: JFWRDBBCXQILNY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.44, ALogP 5.28, HBA 5, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ssc(=O)c2-c2ccccc2)cc1
InChIKey: BRKACCZUYVTYIY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.47, ALogP 3.91, HBA 5, HBD 0, PSA 51.21, QED 0.67
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(Cl)cc3)ssc2=O)cc1
InChIKey: CUFDVUQUYHTZLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.85, ALogP 5.47, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cc1ccc(-c2ssc(=O)c2-c2ccc(Cl)cc2)cc1
InChIKey: NLGIFTIQVVCDPR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in LPS-stimulated human blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.85, ALogP 5.47, HBA 3, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): O=c1ccsn1-c1ccccn1
InChIKey: LDQGZDZYAMGIRK-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-fused recombinant HAT p300 expressed in Escherichia coli by filter assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 178.22, ALogP 1.29, HBA 4, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): Cc1cc(=O)n(-c2ccccc2)s1
InChIKey: HDZOSEIWORKVCL-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 191.25, ALogP 2.21, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): O=c1cc(-c2ccccc2)sn1-c1ccccc1
InChIKey: XCVACVOQHCBPPN-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 253.33, ALogP 3.57, HBA 3, HBD 0, PSA 22, QED 0.68
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCC)cc3)C[C@@]21C
InChIKey: UVOYTZLUSNLFCD-PABOLRIOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D-C124 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of progesterone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 457.66, ALogP 6.19, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCC)cc3)C[C@@]21C
InChIKey: UHRDSPGREWBOFB-FMHBTXFXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D-C124 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of progesterone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 499.74, ALogP 7.36, HBA 3, HBD 1, PSA 40.54, QED 0.31
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCCCCCC)cc3)C[C@@]21C
InChIKey: WWMRNGPAVKCFBX-CVXAHBFTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D-C124 cells transfected with luciferase gene linked to MMTV promoter assessed as inhibition of progesterone-induced luciferase transactivation activity after 24 hrs
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 541.82, ALogP 8.53, HBA 3, HBD 1, PSA 40.54, QED 0.24
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1nc2ccccc2s1
InChIKey: YMPQFKRHAIWZFT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 347.31, ALogP 2.59, HBA 8, HBD 1, PSA 124.57, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1
InChIKey: ZREXMXJSOWYAPO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.37, ALogP 1.23, HBA 8, HBD 1, PSA 149.06, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1S(=O)(=O)N1CCCCCC1
InChIKey: YYSYNFNXUCDHMV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 465.48, ALogP 2.86, HBA 8, HBD 1, PSA 149.06, QED 0.37
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(-c3ccc(F)cc3F)cc2)c1)C1CCNCC1
InChIKey: DKBXALXLCHJXLR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine factor 2a by amydolitic assay
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 422.48, ALogP 5.15, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1
InChIKey: XZQMGGFIVXLGME-PTSROERVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu-opioid receptor expressed in HEK293 cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 496.61, ALogP 3.91, HBA 5, HBD 3, PSA 82.03, QED 0.51
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)NC2=O)cc1
InChIKey: SVXDHPADAXBMFB-YFHOEESVSA-N
Target: c-Myc/Max (PROTEIN COMPLEX), Homo sapiens
UniProt: P61244
Assay: Inhibition of Myc-Max (unknown origin) expressed in human LNCAP cells assessed as reduction in transcriptional activity after 1 day by luciferase reporter gene assay
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 249.36, ALogP 2.74, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)Cc2ccccc2)cc1OC
InChIKey: WYRVNRWVHSLADF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.63, ALogP 4.52, HBA 6, HBD 0, PSA 60.47, QED 0.4
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N2CCc3ccccc3C2)cc1OC
InChIKey: COBNBIAOBJLGQO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Inhibition of OX2 receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 4.45, HBA 6, HBD 0, PSA 60.47, QED 0.44