lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XIBQTLNUGOHWIX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 533.7, ALogP 3.11, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccccc1
InChIKey: LVOVQRPAMXCXTM-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 363.44, ALogP 3.41, HBA 4, HBD 2, PSA 91.65, QED 0.87
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3)c2n1
InChIKey: OSSDIBDBSUPBAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 292.3, ALogP 2.11, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(CC3CCCCC3)c2n1
InChIKey: WFNUCTUSPKUZKF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 298.35, ALogP 2.64, HBA 7, HBD 1, PSA 95.65, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(F)c3F)c2n1
InChIKey: HSZNXQGHVGSJAP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc(F)cc3F)c2n1
InChIKey: MIHQHTZJUYIODA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cc(F)ccc3F)c2n1
InChIKey: HIKPTKYPQANVTC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3c(F)cccc3F)c2n1
InChIKey: KORPBNVHOKHHID-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 328.28, ALogP 2.39, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIKey: MOGTYIPADGVXJV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 337.3, ALogP 2.02, HBA 9, HBD 1, PSA 138.79, QED 0.44
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIKey: VDEXMQKDCJCISX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.3, ALogP 2.02, HBA 9, HBD 1, PSA 138.79, QED 0.44
Compound (SMILES): COC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: VKZMSCRFHJJXBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 350.34, ALogP 1.9, HBA 9, HBD 1, PSA 121.95, QED 0.55
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(O)c3)c2n1
InChIKey: ZTSVWGOTWQCWTQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 308.3, ALogP 1.82, HBA 8, HBD 2, PSA 115.88, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(C(=O)O)c3)c2n1
InChIKey: ZAHCXPSOPNDRKR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 4143 nM (pChEMBL 5.380000114440918)
Descriptors: MW 336.31, ALogP 1.81, HBA 8, HBD 2, PSA 132.95, QED 0.58
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccccc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GYNIHHFDCVUJCX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccc(Cl)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: FPYOOPDUUPDBNP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GMTPFEPAXXLLCG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 568.14, ALogP 3.77, HBA 5, HBD 4, PSA 142.37, QED 0.22
Compound (SMILES): O=C(O)c1cc(-c2ccccc2Cl)n[nH]1
InChIKey: YECLPKDINYXXNB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): COC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: KHJJAYIZQBZPRW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 271.1, ALogP 3.17, HBA 3, HBD 1, PSA 54.98, QED 0.85
Compound (SMILES): O=C(O)c1[nH]nc2c1COc1ccccc1-2
InChIKey: LCCZBCRICIYZCV-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 216.2, ALogP 1.67, HBA 3, HBD 2, PSA 75.21, QED 0.76
Compound (SMILES): O=C(c1[nH]nc2c1COc1ccccc1-2)N1CCCC1
InChIKey: NZRAHJBIECNCGM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 2.21, HBA 3, HBD 1, PSA 58.22, QED 0.86
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BMUXKYSNQPRTNH-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 300.15, ALogP 2.11, HBA 3, HBD 3, PSA 78.01, QED 0.81
Compound (SMILES): CC(C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BGESTPVDRGBJFB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 298.17, ALogP 3.52, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CN(C)C(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: LLSBQWIWGVWUPP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 284.15, ALogP 3.09, HBA 2, HBD 1, PSA 48.99, QED 0.92
Compound (SMILES): Cc1oc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FLNCKYHQSXBERX-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.88, ALogP 4.06, HBA 4, HBD 2, PSA 91.65, QED 0.81
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: PRMXHUVVMHMYJP-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human carboxylesterase 1 after 24 hrs
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 362.45, ALogP 3.57, HBA 4, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CCCCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: DLJATNJKOYEGGD-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.4, ALogP 2.79, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): NC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: OJEKDWVTJNQVRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.33, ALogP 1.21, HBA 8, HBD 2, PSA 138.74, QED 0.57
Compound (SMILES): CC(C)NC(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: GZOISEYFUNQIGG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 377.41, ALogP 2.25, HBA 8, HBD 2, PSA 124.75, QED 0.55
Compound (SMILES): CC(C)N(C)C(=O)c1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: AMKCCWCEGZXQCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1133 nM (pChEMBL 5.949999809265137)
Descriptors: MW 391.44, ALogP 2.59, HBA 8, HBD 1, PSA 115.96, QED 0.56
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccn3)c2n1
InChIKey: CYASBWJYIBROFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 293.29, ALogP 1.51, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccnc3)c2n1
InChIKey: QFWCQCHUXCNVBH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 293.29, ALogP 1.51, HBA 8, HBD 1, PSA 108.54, QED 0.61
Compound (SMILES): CCc1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: MPVLIBBHCAVTJX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 335.37, ALogP 2.26, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): CC(C)c1cc(Cn2nnc3c(-c4ccco4)nc(N)nc32)ccc1N
InChIKey: OXXOYGRTPFHQAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 349.4, ALogP 2.82, HBA 8, HBD 2, PSA 121.67, QED 0.54
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc(N)c(O)c3)c2n1
InChIKey: QTWZRFYFVZATOS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.32, ALogP 1.4, HBA 9, HBD 3, PSA 141.9, QED 0.38
Compound (SMILES): CNc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: TZOOGRJBPCSUNY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.34, ALogP 2.15, HBA 8, HBD 2, PSA 107.68, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: VLWKYZXFURDCFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 2531 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.35, ALogP 2.07, HBA 8, HBD 2, PSA 124.75, QED 0.58
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: VXKCYOLSCMFIDJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 563.72, ALogP 3.12, HBA 6, HBD 4, PSA 151.6, QED 0.21
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: FKQDSIMOEGWTEY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 577.75, ALogP 3.51, HBA 6, HBD 4, PSA 151.6, QED 0.19
Compound (SMILES): CC(C)Oc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: FEFPMRFHQVSSQC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 591.78, ALogP 3.9, HBA 6, HBD 4, PSA 151.6, QED 0.19
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1OC
InChIKey: FDTIAXFNZOZOMK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 593.75, ALogP 3.13, HBA 7, HBD 4, PSA 160.83, QED 0.19
Compound (SMILES): CCc1ccc(-c2cccc(S(=O)(=O)NC(Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)cc1
InChIKey: QBIQHSJYZKKJPJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 561.75, ALogP 3.68, HBA 5, HBD 4, PSA 142.37, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: MUJKNTMSJZQYBJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.2, ALogP 3.91, HBA 2, HBD 2, PSA 57.78, QED 0.88
Compound (SMILES): CN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1
InChIKey: SSJVHXCECCNRAR-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.23, ALogP 2.77, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): CCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1
InChIKey: RTVLLHCNTYJZTK-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 353.25, ALogP 3.16, HBA 3, HBD 1, PSA 52.23, QED 0.92
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCN(CCO)CC1
InChIKey: MDYLPCCNJAOPDI-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.25, ALogP 2.13, HBA 4, HBD 2, PSA 72.46, QED 0.87
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCOCC1
InChIKey: VZTPMJQBHNOGHM-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.18, ALogP 2.86, HBA 3, HBD 1, PSA 58.22, QED 0.92
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N1CCCCCC1
InChIKey: CFIVKPWBLSPJTC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 338.24, ALogP 4.4, HBA 2, HBD 1, PSA 48.99, QED 0.88
Compound (SMILES): CCCCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: OLWUZZLDMIIGAL-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 306.35, ALogP 2, HBA 4, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): CCCCCCS(=O)(=O)CC(O)(O)C(F)(F)F
InChIKey: DGUDHQGBROOISV-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 278.29, ALogP 1.22, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ccc4c3)c2n1
InChIKey: XLVPNYUXEMZIGX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 331.34, ALogP 2.59, HBA 7, HBD 2, PSA 111.44, QED 0.53
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ncc4c3)c2n1
InChIKey: YDOSDBSTLFYMFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.33, ALogP 1.99, HBA 8, HBD 2, PSA 124.33, QED 0.52
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]nnc4c3)c2n1
InChIKey: JLPAUIGRIPHUJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 333.32, ALogP 1.38, HBA 9, HBD 2, PSA 137.22, QED 0.5
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccncc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: ZMVHNEIIUIUTLA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3cccnc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: UPUVKGPXGOREFF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 534.69, ALogP 2.51, HBA 6, HBD 4, PSA 155.26, QED 0.23
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc4[nH]ccc4c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: XAYFRJIEUZQYCM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 572.74, ALogP 3.6, HBA 5, HBD 5, PSA 158.16, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: YXXOMQLSCCTIBA-VWLOTQADSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 549.7, ALogP 2.09, HBA 7, HBD 5, PSA 181.28, QED 0.19
Compound (SMILES): O=C(NCCO)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: CFHAQEKGBFAWHP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.14, ALogP 2.24, HBA 3, HBD 3, PSA 78.01, QED 0.76
Compound (SMILES): CN(C)C(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: DDTUWRXQWNTOBX-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.14, ALogP 3.22, HBA 2, HBD 1, PSA 48.99, QED 0.87
Compound (SMILES): CC(C)NC(=O)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: OHASWFKTVPUPOA-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 316.16, ALogP 3.66, HBA 2, HBD 2, PSA 57.78, QED 0.85
Compound (SMILES): NNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: RGHBSQSJDPVKRN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 271.11, ALogP 1.99, HBA 3, HBD 3, PSA 83.8, QED 0.44
Compound (SMILES): O=C(NCCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: YXCNHRHORIEJOU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.17, ALogP 2.5, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): O=C(NCCCCO)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: WVYKWEJVAOEUON-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 328.2, ALogP 2.89, HBA 3, HBD 3, PSA 78.01, QED 0.71
Compound (SMILES): COCCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: OHNIBFYMYVMUPX-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 314.17, ALogP 2.76, HBA 3, HBD 2, PSA 67.01, QED 0.83
Compound (SMILES): C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC=C(C)C)c2CC=C(C)C)c(O)cc1O
InChIKey: YCJJCTRPAGXWGX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using as L-DOPA substrate by Lineweaver-Burke plot based kinetic assay
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.65, ALogP 7.17, HBA 4, HBD 4, PSA 80.92, QED 0.22
Compound (SMILES): CC(C)=CCc1cc(CCCc2ccc(O)cc2O)ccc1O
InChIKey: CMOZGCJOTGLPKO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using as L-DOPA substrate
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 312.41, ALogP 4.49, HBA 3, HBD 3, PSA 60.69, QED 0.69
Compound (SMILES): C=CC(C)(C)c1cc(CCCc2cc(O)c(O)c(CC3OC3(C)C)c2CC=C(C)C)c(O)cc1O
InChIKey: YTBAFGRFSDPCBF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase using as L-DOPA substrate
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 480.65, ALogP 6.38, HBA 5, HBD 4, PSA 93.45, QED 0.18
Compound (SMILES): O=C(CSCCc1ccccc1)C(F)(F)F
InChIKey: UJAGOKUXPHIFEB-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of Sus scrofa (pig) carboxylesterase isolated from liver in using p-nitrophenyl acetate as substrate incubated for 5 min prior to substrate addition measured for 2 min by spectrophotometric analysis
Measurement: IC50 = 75.3 nM (pChEMBL 7.119999885559082)
Descriptors: MW 248.27, ALogP 3.09, HBA 2, HBD 0, PSA 17.07, QED 0.74
Compound (SMILES): CC(C)c1cc(Nc2ccc(Cl)cc2Cl)ncc1C(=O)NCC1CCOCC1
InChIKey: YIJJJJWZXATIQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2.
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 422.36, ALogP 5.41, HBA 4, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): O=C(Cn1c(=O)n2c3c(cccc31)NC(=O)C2)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: GBWOCGOAAVZWMQ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 480.48, ALogP 1.78, HBA 7, HBD 3, PSA 127.12, QED 0.41
Compound (SMILES): Cc1cc2c3c(c1)n(CC(=O)Nc1ccc4c(c1)C[C@]1(C4)C(=O)NC(=O)N1C)c(=O)n3CC(=O)N2
InChIKey: UIJJWQFJVGLSOH-XMMPIXPASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity at human CGRP receptor expressed in HEK293 cells coexpressing RAMP1 assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 474.48, ALogP 0.72, HBA 7, HBD 3, PSA 134.54, QED 0.48
Compound (SMILES): CN1CC(C)(NC(=O)Nc2nc(C(C)(C)C)cs2)C(CN2CCC[C@@H](Cc3ccc(F)cc3)C2)OC1=O
InChIKey: UKCCRJLNYAYHBT-JIUXCQJLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 531.7, ALogP 4.87, HBA 6, HBD 2, PSA 86.8, QED 0.56
Compound (SMILES): CCN(CCCc1ccc(F)cc1)CC1OC(=O)N(C)CC1(C)NC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: JPDQWWXKNYFGDS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 538.63, ALogP 3.3, HBA 8, HBD 2, PSA 117.51, QED 0.41
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1Cl
InChIKey: DJNOSUSXPUIIRD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 527.91, ALogP 3.43, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1ccccc1S(C)(=O)=O
InChIKey: ONRDKYMCESZKKF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 571.55, ALogP 2.18, HBA 8, HBD 3, PSA 147.62, QED 0.33
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(Cl)cccc1Cl
InChIKey: LKQMULLPLYLIGW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 562.35, ALogP 4.09, HBA 6, HBD 3, PSA 113.48, QED 0.36
Compound (SMILES): O=C(COc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ZKRVRUMMSNRCPN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human EP4 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 6498 nM (pChEMBL 5.190000057220459)
Descriptors: MW 545.47, ALogP 6.16, HBA 5, HBD 2, PSA 88.26, QED 0.26
Compound (SMILES): c1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: NHOKDBHEVHBXTJ-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 189.26, ALogP 0.88, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Clc1ccc(N2C[C@H]3CCNC[C@H]32)cn1
InChIKey: OSOHWFWLNDUPPP-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 223.71, ALogP 1.53, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Clc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: VXCWOKWPZDBULP-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 258.15, ALogP 2.19, HBA 3, HBD 1, PSA 28.16, QED 0.78
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: YKOUMOZMCMIKMG-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1ccccc1C(=O)Nc1cc(Cl)ccc1O
InChIKey: CIJVRWOHLBHSJS-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.71, ALogP 3.31, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): Oc1ccccc1Cn1nnc2ccccc21
InChIKey: CFXOATFGYAMSIQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.25, ALogP 2.19, HBA 4, HBD 1, PSA 50.94, QED 0.73
Compound (SMILES): COCCOCCOc1ccc(-c2nc(-c3ccnc(C)c3)n[nH]2)cc1C#N
InChIKey: XZGPWOPYSAJTIB-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk XOR-mediated uric acid formation after 15 mins by spectrophotometer
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.42, ALogP 2.76, HBA 7, HBD 1, PSA 105.94, QED 0.57
Compound (SMILES): CC(C)=CCN1CC[C@@]2(C)c3cc(C(N)=O)ccc3C[C@@H]1[C@@H]2C
InChIKey: ASEDTRKYKLTHTA-BOUXLOLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 312.46, ALogP 3.28, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
InChIKey: OWRBBFHZDDJXIW-GNYRAKODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 328.46, ALogP 2.49, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): CC1C2C(=O)c3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: UZBPHRWPBOWFLU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 312.41, ALogP 2.36, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JLVNEHKORQFVQJ-SBCNTATESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibitory concentration against Opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 343.42, ALogP 1.32, HBA 5, HBD 3, PSA 73.16, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YQOPEESTHCLTGK-MXUFIIGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 0.71, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): CCN(CC(O)(CNC(=O)c1cnn(-c2ccc(F)cc2)c1N)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: PEUFWNJXEBOKMU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 529.44, ALogP 3.06, HBA 6, HBD 3, PSA 113.48, QED 0.39
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(C(N)=O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: PNSGSIISNKYAEX-XUTBCECSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 494.68, ALogP 3.81, HBA 5, HBD 2, PSA 85.02, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1C4NC5C(C[C@@]6(O)[C@H]7Cc8ccc(C(N)=O)c9c8[C@@]6(CCN7CC6CC6)[C@H]5O9)C4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JVDIYRCPKNTHHT-XZJIIBJCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 719.88, ALogP 1.51, HBA 9, HBD 5, PSA 163.61, QED 0.3
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(C(N)=O)c1
InChIKey: HMYGNTXDYGVULQ-ZBFHGGJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO form human mu opioid receptor expressed in CHO cells
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 276.38, ALogP 1.72, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2CCc3ccccc3C2)n1
InChIKey: FMDKBLIVRUNPCH-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 472.63, ALogP 5.42, HBA 4, HBD 0, PSA 58.44, QED 0.42
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CO)c(C)c1Cl
InChIKey: CAKOCBPHBFPMRS-DEOSSOPVSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 537.1, ALogP 5.44, HBA 5, HBD 1, PSA 78.67, QED 0.37
Compound (SMILES): CNC(=O)OCCC(C)N(C)C
InChIKey: VEDPMPOSMIIBBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 174.24, ALogP 0.68, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CCC12CCN(CC3CC3)C(C(=O)c3ccc(C(N)=O)cc31)C2C
InChIKey: NBEPKKBOGWVFFT-UHFFFAOYSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Cavia porcellus
UniProt: A0A286XTF2
Assay: Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 hrs by scintillation counting method
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 326.44, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2C
InChIKey: QQRJMFPSTOYARH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 258.36, ALogP 1.94, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CCc1ccccc1
InChIKey: RUMQBVLWLNKHTD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 348.49, ALogP 3.55, HBA 2, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: OWRBBFHZDDJXIW-BPODSCFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Activity at human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of DAMGO-induced [35S]GTPgammaS binding
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 328.46, ALogP 2.49, HBA 3, HBD 1, PSA 55.56, QED 0.93
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-OLQIXAPSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Activity at human cloned kappa opioid receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): NC(=O)c1ccc2c(c1)[C@@]13CCCC[C@@]1(O)[C@@H](C2)N(CC1CCC1)CC3
InChIKey: OUOLOWFYQLLGNP-BAGYTPMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 354.49, ALogP 2.76, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIKey: NMCHQXWAEXPBIO-PEFDPPPMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 354.41, ALogP 0.69, HBA 5, HBD 2, PSA 92.86, QED 0.78
Compound (SMILES): NC(=O)c1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: YQOPEESTHCLTGK-JBJCYXPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 0.71, HBA 5, HBD 3, PSA 96.02, QED 0.73
Compound (SMILES): C=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: VTWNPJUAXNDVSF-JJJJLYANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 form human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 366.46, ALogP 1.91, HBA 4, HBD 2, PSA 75.79, QED 0.8
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: UHTVVDCKOSRQTI-LIHGBGNGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.41, ALogP 1.15, HBA 4, HBD 2, PSA 75.79, QED 0.81
Compound (SMILES): Cc1c(Br)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: WMVUQWDTVUNQBN-NDEPHWFRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 621.54, ALogP 6.48, HBA 5, HBD 1, PSA 78.67, QED 0.24
Compound (SMILES): Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CO
InChIKey: ITMKSGOOPACEDG-NDEPHWFRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 577.08, ALogP 6.37, HBA 5, HBD 1, PSA 78.67, QED 0.25
Compound (SMILES): Cc1c(Cl)c(C(=O)N(c2ccccc2)c2ccccc2)nn1-c1ccccc1C(=O)N1Cc2ccccc2C[C@H]1CN
InChIKey: MLZCQGFPFQDFLC-NDEPHWFRSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 576.1, ALogP 6.34, HBA 5, HBD 1, PSA 84.46, QED 0.26
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)c(C)c1Cl
InChIKey: NCLFJOPXKSMXQY-DEOSSOPVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of GST fused Bcl-2 binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 536.12, ALogP 5.4, HBA 5, HBD 1, PSA 84.46, QED 0.38
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(N)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: KDMKVTRXOWISMQ-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 522.09, ALogP 5.66, HBA 5, HBD 1, PSA 84.46, QED 0.37
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)Cc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: MEFONFJTPZVJTA-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 640.23, ALogP 7.26, HBA 5, HBD 1, PSA 87.54, QED 0.18
Compound (SMILES): CCCCN(CCCC)C(=O)c1nn(-c2ccc(NC(=O)COc3ccccc3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1Cl
InChIKey: JGHBSKWHWQNIKH-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of GST fused Bcl-xL binding to biotinylated 26 mer Bak-BH3 peptide by HTRF-LANCE assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 656.23, ALogP 7.09, HBA 6, HBD 1, PSA 96.77, QED 0.17