lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCC1CCCCC1)c1cccc(O)c1O
InChIKey: SPRQDHZLXJCZBJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 249.31, ALogP 2.41, HBA 3, HBD 3, PSA 69.56, QED 0.72
Compound (SMILES): CNC(=O)Cc1ccccc1CNC(=O)c1cccc(O)c1O
InChIKey: FTUQTIRNLDMXFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 314.34, ALogP 1.32, HBA 4, HBD 4, PSA 98.66, QED 0.63
Compound (SMILES): CNC(=O)c1cc(F)ccc1CNC(=O)c1cccc(O)c1O
InChIKey: SUUDWLMUXGPHRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.3, ALogP 1.53, HBA 4, HBD 4, PSA 98.66, QED 0.64
Compound (SMILES): CNS(=O)(=O)c1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: YEKXMQRKLWFXJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 354.36, ALogP 1.08, HBA 5, HBD 4, PSA 115.73, QED 0.6
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: UTBMDOJPVGNCOQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.44, ALogP 2.24, HBA 5, HBD 4, PSA 115.73, QED 0.58
Compound (SMILES): O=C(NCc1ccco1)c1cc(S(=O)(=O)N2CCCCC2)cc(O)c1O
InChIKey: YEZXHUHEKFJYFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 380.42, ALogP 1.8, HBA 6, HBD 3, PSA 120.08, QED 0.68
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)c1cc(S(=O)(=O)N2CCCCC2)cc(O)c1O
InChIKey: OEHDCPAOGXJLLO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 458.46, ALogP 3.22, HBA 5, HBD 3, PSA 106.94, QED 0.6
Compound (SMILES): O=C(NCC1CCCCC1)c1cc(S(=O)(=O)N2CCCCC2)cc(O)c1O
InChIKey: VDCGDNBYSNOXSC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 396.51, ALogP 2.58, HBA 5, HBD 3, PSA 106.94, QED 0.66
Compound (SMILES): O=C(NCc1cccs1)c1cc(S(=O)(=O)N2CCCCC2)cc(O)c1O
InChIKey: MSLNWVWGUHPZHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 396.49, ALogP 2.26, HBA 6, HBD 3, PSA 106.94, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: IHJWTQLQZHXXFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 354.36, ALogP 1.54, HBA 5, HBD 4, PSA 115.73, QED 0.48
Compound (SMILES): CC(=O)Nc1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: SCSNDPNNHFAYII-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.3, ALogP 2.13, HBA 4, HBD 4, PSA 98.66, QED 0.51
Compound (SMILES): N#Cc1cc(O)c(O)c(C(=O)NCc2ccc(F)cc2)c1
InChIKey: GDXITIFCBKXVPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 286.26, ALogP 2.04, HBA 4, HBD 3, PSA 93.35, QED 0.75
Compound (SMILES): CN(C)Cc1ccc(C(=O)NCc2ccc(F)cc2)c(O)c1O
InChIKey: RBSMCBOYYQXMSE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.35, ALogP 2.23, HBA 4, HBD 3, PSA 72.8, QED 0.74
Compound (SMILES): CN(C)Cc1ccc(C(=O)NCc2ccco2)c(O)c1O
InChIKey: HGAHWFJLKVNZSB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 290.32, ALogP 1.68, HBA 5, HBD 3, PSA 85.94, QED 0.73
Compound (SMILES): COc1cc(S(=O)(=O)N2CCCCC2)cc(C(=O)NCc2ccco2)c1O
InChIKey: LDZTXRQOSQYHCV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.45, ALogP 2.1, HBA 6, HBD 2, PSA 109.08, QED 0.78
Compound (SMILES): Nc1cccc(C(=O)NCc2ccco2)c1O
InChIKey: TVVPYGMHJJGHJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild-type HIV1 integrase strand transfer activity using [32P]-5'-end-labeled 5'-ACTGCTAGAGATTTTCCACAC-3' as substrate after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.5, HBA 4, HBD 3, PSA 88.49, QED 0.55
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccccc3)ccc21
InChIKey: ADMMGQSIWCCWJV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.23, ALogP 2.36, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): O=C1NC(=O)c2cc(OCCc3ccccc3)ccc21
InChIKey: RSQYUPDAQKZEBV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 267.28, ALogP 2.19, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C1NC(=O)c2cc(OCCCc3ccccc3)ccc21
InChIKey: NQNQRKGZTABJES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 281.31, ALogP 2.58, HBA 3, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): O=C1NC(=O)c2cc(OC/C=C/c3ccccc3)ccc21
InChIKey: SITDERYOLJDQJU-QPJJXVBHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 279.3, ALogP 2.66, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccc4ccccc4c3)ccc21
InChIKey: LJIDRSSMLXMFEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 289.29, ALogP 3.52, HBA 3, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): O=C1NC(=O)c2cc(OCc3ccc(Br)cc3)ccc21
InChIKey: SSWJTFOQGGAJRK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 332.15, ALogP 2.91, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): O=C1NC(=O)c2cc(OCCc3ccc(Br)cc3)ccc21
InChIKey: FZLABZBYOPZOON-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 346.18, ALogP 2.95, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): O=C1NC(=O)c2cc(Oc3ccc(Br)cc3)ccc21
InChIKey: KOIGZNDZLGPWOL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in insect cells using kynuramine substrate by fluorescence spectroscopy
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 318.13, ALogP 3.13, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)OCCCOC(=O)c2ccc3ccccc3c2O)=C[C@@H]1NC(=N)N
InChIKey: HZZSGKZCAWBAJY-QAFZHGILSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1)) neuraminidase in the presence of 2'-(4-methyl-umbelliferyl)-alphaD-N-acetylneuraminic acid substrate after 10 mins by fluorometric assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 560.56, ALogP -1.01, HBA 11, HBD 8, PSA 233.75, QED 0.07
Compound (SMILES): CC1=C(C(=O)Nc2ccccn2)C(c2ccc[nH]2)C(C(=O)Nc2ccccn2)=C(C)N1
InChIKey: JDIWURSNQOTKKY-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of human MRP1 expressed in Spodoptera frugiperda Sf9 cells assessed as inhibition of NEM-GS-induced vanadate-sensitive ATPase activity measured by generation of inorganic phosphate by spectrophotometry in presence of glutathione
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 414.47, ALogP 3.32, HBA 5, HBD 4, PSA 111.8, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)cc1.O=C(O)C(=O)O
InChIKey: MIIWNSAITKEWFV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc2N1
InChIKey: IVZXOPVQHVASGJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 1536 nM (pChEMBL 5.809999942779541)
Descriptors: MW 428.96, ALogP 4.37, HBA 4, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2N1
InChIKey: CTSJCHPMCFSUCT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 434.54, ALogP 3.71, HBA 5, HBD 2, PSA 79.36, QED 0.56
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)cc2N1
InChIKey: IGTGIWKFSOWMLW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 468.99, ALogP 4.36, HBA 5, HBD 2, PSA 79.36, QED 0.5
Compound (SMILES): CN1CN(c2ccccc2)C2(CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)C1=O.O=C(O)C(=O)O
InChIKey: YXMSXMWVHDQMGM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 462.59, ALogP 3.5, HBA 5, HBD 1, PSA 65.12, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: XMAQYICGLYMYIR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): O=C(O)C(=O)O.O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2N1
InChIKey: YLJIJIFCXUKGQF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 441.55, ALogP 3.9, HBA 5, HBD 1, PSA 54.04, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YAMSIQVALMIIBD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.56, ALogP 3.57, HBA 6, HBD 1, PSA 63.27, QED 0.6
Compound (SMILES): COc1cc(C)ccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: KQNQOTGDSHLFFV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.56, ALogP 3.87, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: BITBPPPUNYZRQM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 407.51, ALogP 3.52, HBA 5, HBD 1, PSA 57.8, QED 0.58
Compound (SMILES): O=C(O)C(=O)O.O=c1ccc2ccc(OCCCCN3CCN(c4ccccc4OCCF)CC3)cc2[nH]1
InChIKey: ZCBLWYILSKSBSX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 439.53, ALogP 3.86, HBA 5, HBD 1, PSA 57.8, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: UFGVHSPYWZFNRU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 395.5, ALogP 3.17, HBA 5, HBD 1, PSA 54.04, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: YPWNLOVFNNBHHM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 393.49, ALogP 3.13, HBA 5, HBD 1, PSA 57.8, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3c(c2)NC(=O)CC3)CC1.O=C(O)C(=O)O
InChIKey: BSQSMXVIPTXAJP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCCOc2ccc3ccc(=O)[nH]c3c2)CC1.O=C(O)C(=O)O
InChIKey: OVVNJUUHCQQGMY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human recombinant D3 receptor expressed in HEK cells after 60 mins by gamma counter
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 421.54, ALogP 3.91, HBA 5, HBD 1, PSA 57.8, QED 0.53
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(c(N)nn4C)c(=O)[nH]3)cc2)CC1
InChIKey: VLEQHZKBZRDDGS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AurA by microfluidic mobility shift assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 338.42, ALogP 1.26, HBA 6, HBD 2, PSA 83.18, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3scc(-c4ccccc4)c23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: JSDFIHRUQVWHKK-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 552.56, ALogP 6.83, HBA 7, HBD 1, PSA 86.11, QED 0.24
Compound (SMILES): C/C=C/C=C/C=C/c1c(O)cc(CC=C(C)C)c(O)c1C=O
InChIKey: ZKBCBIRBLMTSPC-ZAJAATJQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in CHO-K1 cells after 90 mins by scintillation counting
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.38, ALogP 4.56, HBA 3, HBD 2, PSA 57.53, QED 0.35
Compound (SMILES): C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)CN1C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: IYHGEKFCMCXIEF-AIQQMPNKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54939
Assay: Inhibition of 17beta-HSD3 in rat testes microsomes using [14C]-4-androstene-3,17-dione as substrate after 2 hrs
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 624.81, ALogP 6.13, HBA 5, HBD 1, PSA 77.92, QED 0.44
Compound (SMILES): Nc1c2c(=O)[nH]c(-c3ccccc3)cc2nn1-c1ccccc1
InChIKey: GDGRRDMNAXWFDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN by microfluidic mobility shift assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.34, ALogP 2.96, HBA 4, HBD 2, PSA 76.7, QED 0.6
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
InChIKey: TWZAPYCYRPQAOD-PIJHPVSDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPAR gamma LBD (203 to 476 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by Isothermal titration calorimetry method
Measurement: Kd = 17700 nM (pChEMBL 4.75)
Descriptors: MW 474.59, ALogP 4.29, HBA 7, HBD 0, PSA 91.43, QED 0.24
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1
InChIKey: CHIBTOSDROCERR-OEGSVNHNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPAR gamma LBD (203 to 476 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by Isothermal titration calorimetry method
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 532.63, ALogP 3.83, HBA 9, HBD 0, PSA 117.73, QED 0.2
Compound (SMILES): Cc1ccc(C(C)C)c(Br)c1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Br)c1O
InChIKey: GJPSQVOGDYUCQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 using [32P]-NAD+ after 15 mins
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 588.12, ALogP 8.7, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: UOMPUZXCBIRZNV-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 458.73, ALogP 7.55, HBA 3, HBD 2, PSA 58.56, QED 0.33
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1ccc(Oc2ccc3ccccc3c2)c(Cl)c1
InChIKey: ZCBPIBHPWHIERP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 using [32P]-NAD+ after 15 mins
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 417.85, ALogP 6.24, HBA 3, HBD 2, PSA 75.63, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: SPLQUSYMPIWKMH-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 408.67, ALogP 6.4, HBA 3, HBD 2, PSA 58.56, QED 0.53
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc(=O)c2ccccc2o1
InChIKey: JCIMMZUJPKKMRG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 65230 nM (pChEMBL 4.190000057220459)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2ccccc2o1
InChIKey: VKYUNPGRRJCUNW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 297.27, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1coc2ccccc2c1=O
InChIKey: BCZWYCOIPMQUNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1O
InChIKey: MSBRYHZHOXWBPK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 311.29, ALogP 2.76, HBA 5, HBD 2, PSA 88.77, QED 0.78
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1coc2ccccc2c1=O
InChIKey: JABMQYLMUUGRPZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 297.27, ALogP 2.46, HBA 5, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)c2coc3ccccc3c2=O)cc1OC
InChIKey: HEPJKZNAEUBTQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 30 mins by liquid scintillation counting
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 325.32, ALogP 3.06, HBA 5, HBD 1, PSA 77.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1coc2ccccc2c1=O
InChIKey: JNHOMPJUMGTTSC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.71, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1coc2ccccc2c1=O
InChIKey: SYXFWCJPIVTGAE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B assessed as inhibition of p-tyramine oxidation to p-hydroxyphenyl-acetaldehyde after 15 mins by fluorimetric method
Measurement: IC50 = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 310.27, ALogP 2.95, HBA 5, HBD 1, PSA 102.45, QED 0.59
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C2=O
InChIKey: NHOFBXNCUGJYSH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.25, ALogP 3.81, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(-n3ccnc3)cc1)C2=O
InChIKey: FPFMOPNTWODOHU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 303.32, ALogP 2.98, HBA 4, HBD 0, PSA 55.2, QED 0.68
Compound (SMILES): Cc1cccc2c1C(=O)N(c1nccs1)C2=O
InChIKey: ZTFMOQKUSDGMTP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 244.28, ALogP 2.25, HBA 4, HBD 0, PSA 50.27, QED 0.72
Compound (SMILES): Cc1cccc2c1C(=O)N(c1ccc(C(=O)NCC(=O)O)cc1)C2=O
InChIKey: MZYABPFLRPVQCK-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q834R3
Assay: Inhibition of Enterococcus faecalis thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 338.32, ALogP 1.61, HBA 4, HBD 2, PSA 103.78, QED 0.82
Compound (SMILES): Cc1cccc2c1C(=O)N(c1cccc(O)c1)C2=O
InChIKey: OXJZJAMMQBYOSE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 253.26, ALogP 2.5, HBA 3, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Cc1cccc2c1C(=O)N(c1cccc(C(=O)O)c1)C2=O
InChIKey: RWZVTXBSVCIXKL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 281.27, ALogP 2.49, HBA 3, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): Cc1cccc2c1C(=O)N(c1cccc3[nH]ccc13)C2=O
InChIKey: VZLZJPCGUVOZIW-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.3, ALogP 3.28, HBA 2, HBD 1, PSA 53.17, QED 0.69
Compound (SMILES): COCCCNCc1cccc2c1C(=O)N(C)C2=O
InChIKey: WOTSMAYDLJQZRG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 262.31, ALogP 1.04, HBA 4, HBD 1, PSA 58.64, QED 0.61
Compound (SMILES): CN1C(=O)c2cccc(CNc3ccc(S(=O)(=O)O)cc3)c2C1=O
InChIKey: NAQUVHWUZDATLO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inhibition of Lactobacillus casei thymidylate synthase using N5,N10-methylene tetrahydrofolate by chromogenic assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 346.36, ALogP 1.77, HBA 5, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): O=C1c2cccc3c(Cl)ccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: CONRDYIJKBCZOD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase YopH (SINGLE PROTEIN), Yersinia enterocolitica
UniProt: P15273
Assay: Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate after 10 mins by spectrophotometry
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 470.93, ALogP 3.31, HBA 5, HBD 0, PSA 83.99, QED 0.55
Compound (SMILES): CCc1c(C(=O)NC(C)(C)c2nnnn2C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIKey: LCAYGPOPSAANGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as inhibition of potassium channel current after 5 mins by patch clamp assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 563.29, ALogP 5.36, HBA 7, HBD 1, PSA 90.52, QED 0.34
Compound (SMILES): CC(=O)O.O=c1ccn(-c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)c(=O)[nH]1
InChIKey: RJDWAMSJHJOIQV-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.65, ALogP 2.95, HBA 8, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: FWSOSXZYQJPGKV-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1c1ccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: RXMXKEUHBMFLTJ-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): O=C1CNC(=O)N1c1ccccc1CCCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: GJLISRCTOUPOQN-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.CC1(C)NC(=O)N(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIKey: ZEYCZRIYUSTZBN-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.69, ALogP 3.94, HBA 7, HBD 5, PSA 131.36, QED 0.15
Compound (SMILES): CC(=O)O.O=C1CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1
InChIKey: MANYGYLFJSXIDV-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.64, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.16
Compound (SMILES): CC(=O)O.O=C1CNC(=O)N1Cc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: YRHXWEBFYLMDDL-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 527.66, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.15
Compound (SMILES): CC(=O)O.O=C1CN(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C(=O)N1
InChIKey: WGAMYTRJCLBYON-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 527.66, ALogP 3.16, HBA 7, HBD 5, PSA 131.36, QED 0.15
Compound (SMILES): O=C1NC(=O)N(Cc2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O.O=CO
InChIKey: UNYLFZSGSBJEFG-SNYZSRNZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 541.65, ALogP 2.69, HBA 8, HBD 5, PSA 148.43, QED 0.11
Compound (SMILES): CC(=O)O.NC(=O)CN1C(=O)CN(c2cccc(CCCCOCCCCCCNC[C@H](O)c3ccc(O)c(CO)c3)c2)C1=O
InChIKey: XDGCBYWWQLLSJP-YCBFMBTMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 570.69, ALogP 2.36, HBA 8, HBD 5, PSA 165.66, QED 0.13
Compound (SMILES): O=c1cc[nH]c(=O)n1-c1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: SCMBTOKLELJQBE-MHZLTWQESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 525.65, ALogP 2.95, HBA 8, HBD 5, PSA 136.81, QED 0.17
Compound (SMILES): O=C(O)CNC(=O)Nc1cccc(CCCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: GUDHUVPJKZWKRO-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta1 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.65, ALogP 3.31, HBA 7, HBD 7, PSA 160.38, QED 0.14
Compound (SMILES): C=CCc1cc(NC(C)=O)c(O)c(-c2ccc(OC)c(CC=C)c2)c1
InChIKey: KNYQXFHNRYTONS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Partial agonist activity at GABAAalpha1beta2gamma2s receptor (unknown origin) expressed in Xenopus laevis oocytes assessed as induction of chloride current by two-microelectrode voltage-clamp method
Measurement: EC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 337.42, ALogP 4.48, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): Cc1c(C(=O)NC2(c3noc(C(F)(F)F)n3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: CQUMEMWAFGKJMA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as inhibition of potassium channel current after 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 556.76, ALogP 6.63, HBA 6, HBD 1, PSA 85.84, QED 0.3
Compound (SMILES): CC(C)(NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1CO)c1noc(C(F)(F)F)n1
InChIKey: ZROUTFNRVAQKHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as inhibition of potassium channel current after 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.77, ALogP 6.06, HBA 7, HBD 2, PSA 106.07, QED 0.29
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AVQUFASKLOBGCJ-RVDMUPIBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 90600 nM (pChEMBL 4.039999961853027)
Descriptors: MW 374.42, ALogP 2.27, HBA 6, HBD 2, PSA 107.72, QED 0.78
Compound (SMILES): CCOC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GMAPJYNXPOYDQD-XNTDXEJSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 392.41, ALogP 2.41, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCOC1Oc2ccc(Br)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: ZLJCFTUDTCNCIE-XNTDXEJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 453.31, ALogP 3.03, HBA 6, HBD 2, PSA 107.72, QED 0.67
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: BMWXCQVVGGWPAJ-NTEUORMPSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 532.21, ALogP 3.79, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AEOQFFWBLRQMRT-SFQUDFHCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: PCLVYHGTWPWKOS-RVDMUPIBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 374.42, ALogP 2.27, HBA 6, HBD 2, PSA 107.72, QED 0.78
Compound (SMILES): CCOC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: VTBRCVNACGXQSS-XNTDXEJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 392.41, ALogP 2.41, HBA 6, HBD 2, PSA 107.72, QED 0.76
Compound (SMILES): CCOC1Oc2ccc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: FWJDDEMXVNVQHV-XNTDXEJSSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.31, ALogP 3.03, HBA 6, HBD 2, PSA 107.72, QED 0.67
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: BYWWNLANJFIBNO-NTEUORMPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 532.21, ALogP 3.79, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1
InChIKey: SJUQOBSRKBCWFE-SFQUDFHCSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2O)Oc2cccc(O)c21
InChIKey: WVRNOEWVWZHYDM-MLPAPPSSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of Agaricus bisporus tyrosinase using L-DOPA as substrate incubated for 10 mins by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc(N3CCOCC3)cc2)Oc2cc(O)cc(O)c21
InChIKey: VNBJYWGNIKYAQB-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 mins by fluorescence spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 339.35, ALogP 2.55, HBA 6, HBD 2, PSA 79.23, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc(OC)c21
InChIKey: YGNQQLUXHGNAEG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 422.57, ALogP 4.9, HBA 4, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cccc([N+](=O)[O-])c21
InChIKey: FWQBBXOFBNBHBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 437.54, ALogP 4.8, HBA 5, HBD 1, PSA 94.24, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)cc(OC)c21
InChIKey: IGRADTMOIVTSKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.47, ALogP 5.66, HBA 4, HBD 1, PSA 60.33, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccccc3)cc(OC)c21
InChIKey: YNPOEKHFIJKRHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 498.67, ALogP 6.57, HBA 4, HBD 1, PSA 60.33, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(-c3ccco3)cc(OC)c21
InChIKey: NXZZNXUALWSJSD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 488.63, ALogP 6.16, HBA 5, HBD 1, PSA 73.47, QED 0.39
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ZJPHCFVVUDEEFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting
Measurement: Ki = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 392.5, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CCCCc1[nH]c2ccc(Br)cc2c(=O)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BTYHENBPEHZKQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 457.41, ALogP 5.33, HBA 2, HBD 2, PSA 61.96, QED 0.64
Compound (SMILES): CCCCc1[nH]c2ccc(-c3ccco3)cc2c(=O)c1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: HOQYFFDGCOMQQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 444.58, ALogP 5.83, HBA 3, HBD 2, PSA 75.1, QED 0.5
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2cc(Br)ccc21
InChIKey: SOFQKCHTAUYIHC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 487.44, ALogP 5.36, HBA 4, HBD 2, PSA 71.33, QED 0.54