lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CN(CC(N)=O)C(=O)CCCCCNC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(C)=O)C(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: VSIGSTHQDVMMCM-NEMZLCOPSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1702.29
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2C)c1
InChIKey: BCAZTROQQPZQEL-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 586.71, ALogP 5.02, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RHLMXWCISNJNDH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 586.71, ALogP 5.02, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2Cl)c1
InChIKey: ICZLKTQSCUPWPB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.13, ALogP 5.36, HBA 6, HBD 3, PSA 116.84, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(Cl)c2)c1
InChIKey: AWAJOBNPSUMXDW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 607.13, ALogP 5.36, HBA 6, HBD 3, PSA 116.84, QED 0.2
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1C(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: WRYAPWOPVUMDOK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 550.66, ALogP 5.47, HBA 5, HBD 3, PSA 99.77, QED 0.23
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: BXJSAMKIFDDLGI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 615.76, ALogP 4.77, HBA 7, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccccc2)n1
InChIKey: WLHGFHREUNJFEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 422.47, ALogP 3.17, HBA 7, HBD 1, PSA 122.04, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CS(=O)(=O)c2nccc(Oc3c(C)cc(C#N)cc3C)n2)cc1
InChIKey: KOCKICDZCWJTAY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.49, ALogP 3.48, HBA 7, HBD 1, PSA 122.04, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CS(=O)(=O)c2nccc(Oc3c(C)cc(C#N)cc3C)n2)cc1C
InChIKey: DPEAMEMTJYSYOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 450.52, ALogP 3.79, HBA 7, HBD 1, PSA 122.04, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CS(=O)(=O)c2nccc(Oc3c(C)cc(C#N)cc3C)n2)cc1
InChIKey: FBUXAFHQGBTQQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.49, ALogP 3.18, HBA 8, HBD 1, PSA 131.27, QED 0.54
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccccc2F)n1
InChIKey: OWICKKHTFKBPIO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 440.46, ALogP 3.31, HBA 7, HBD 1, PSA 122.04, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2cccc(F)c2)n1
InChIKey: KAKUIGOBXFSHPG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 440.46, ALogP 3.31, HBA 7, HBD 1, PSA 122.04, QED 0.58
Compound (SMILES): COc1ccc(CCc2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: DLOHIMRUBSGKBB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.41, ALogP 4.28, HBA 3, HBD 0, PSA 46.61, QED 0.64
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccccc1
InChIKey: UPGQKPUMMXGPPZ-CCEZHUSRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.37, ALogP 4.66, HBA 2, HBD 0, PSA 37.38, QED 0.52
Compound (SMILES): COc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: AUHXYLYVZAVYRT-JLHYYAGUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.39, ALogP 4.67, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(F)cc1
InChIKey: CQGZVUSKUJQFCT-FMIVXFBMSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.36, ALogP 4.8, HBA 2, HBD 0, PSA 37.38, QED 0.51
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(Br)cc1
InChIKey: JRIROLXARZMUPK-FMIVXFBMSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.26, ALogP 5.42, HBA 2, HBD 0, PSA 37.38, QED 0.43
Compound (SMILES): N#Cc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: QRRHIDZEDDNRNY-BUHFOSPRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 350.38, ALogP 4.53, HBA 3, HBD 0, PSA 61.17, QED 0.51
Compound (SMILES): Cc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: WYNWRSWIWXNKLX-CCEZHUSRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.39, ALogP 4.97, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)N1c1ccccc1/C=C/c1ccc(C(F)(F)F)cc1
InChIKey: YKLWNVLPRNRCEK-FMIVXFBMSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 393.36, ALogP 5.68, HBA 2, HBD 0, PSA 37.38, QED 0.42
Compound (SMILES): CCCCc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: GOEYNEMNRYCTJE-ISLYRVAYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 381.48, ALogP 6, HBA 2, HBD 0, PSA 37.38, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: LQRNEZAKFFQFIO-NTCAYCPXSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.48, ALogP 5.96, HBA 2, HBD 0, PSA 37.38, QED 0.41
Compound (SMILES): COc1ccccc1/C=C/c1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: XMZFRUMCKXAUSH-CCEZHUSRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.39, ALogP 4.67, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): COc1cccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)c1
InChIKey: PNEXAUQACLLQLX-BUHFOSPRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 355.39, ALogP 4.67, HBA 3, HBD 0, PSA 46.61, QED 0.5
Compound (SMILES): COc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: MKFOSSOUEAENMG-ACCUITESSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.42, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc(OC)c1
InChIKey: QHSIDZPXNJZMQT-VAWYXSNFSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 385.42, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): COc1cc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIKey: NOCOUTQKQYXYKX-OUKQBFOZSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.45, ALogP 4.68, HBA 5, HBD 0, PSA 65.07, QED 0.43
Compound (SMILES): COc1ccc(/C=C\c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: MKFOSSOUEAENMG-QBFSEMIESA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 385.42, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): Cc1ccccc1/C=C/c1ccccc1N1C(=O)c2ccccc2C1=O
InChIKey: UEONABXRMRCAQU-CCEZHUSRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 339.39, ALogP 4.97, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)c1
InChIKey: GDGWEZWODLCDBL-BUHFOSPRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.39, ALogP 4.97, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): Cc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1C
InChIKey: ZFIKIZDRPXHCGO-BUHFOSPRSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.42, ALogP 5.27, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): Cc1cc(C)cc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)c1
InChIKey: IGNWLZAEYVNZHK-VAWYXSNFSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Antagonist activity at human LXR-alpha transfected in HEK293 cells after 16 hrs by luciferase reporter gene assay in presence of 0.3 uM N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.42, ALogP 5.27, HBA 2, HBD 0, PSA 37.38, QED 0.47
Compound (SMILES): C[C@]12O[C@@](C)(C[C@@H]1O)[C@H]1C(=O)N(c3ccc(C#N)c(I)c3)C(=O)[C@H]12
InChIKey: DPNKJFYQVAIRFI-ZWRJDUBHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.22, ALogP 1.58, HBA 5, HBD 1, PSA 90.63, QED 0.53
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1C(=O)O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: MSBDBQGSTBQQFW-DNJOTXNNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 408.33, ALogP 2.33, HBA 5, HBD 1, PSA 107.7, QED 0.75
Compound (SMILES): CC(C)OC(=O)[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: ZKJNIRIKKYLNHC-OBRACTJBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 450.41, ALogP 3.2, HBA 6, HBD 0, PSA 96.7, QED 0.52
Compound (SMILES): CN(C(=O)[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12)c1ccccc1
InChIKey: YZRCADGUBDYEAU-BOWIAGTOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.47, ALogP 3.91, HBA 5, HBD 0, PSA 90.71, QED 0.6
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1N)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: VFUCBEFCRWHXPY-YEJOONJESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.34, ALogP 1.96, HBA 5, HBD 1, PSA 96.42, QED 0.75
Compound (SMILES): CCC(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: PMCLLUCMPAMXHP-FTDAXETJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.4, ALogP 2.53, HBA 5, HBD 1, PSA 99.5, QED 0.74
Compound (SMILES): CNS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: NXVXNITYXISAKI-ZVPUSRDESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.45, ALogP 1.06, HBA 6, HBD 2, PSA 128.6, QED 0.63
Compound (SMILES): CC(C)NC(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: LDINTYOMDVMIDL-JUTSDSCYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 464.44, ALogP 2.71, HBA 5, HBD 2, PSA 111.53, QED 0.67
Compound (SMILES): CN1CCN(OC(=O)N[C@@H]2C[C@]3(C)O[C@]2(C)[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@@H]23)CC1
InChIKey: FDOZCOHQLJREEL-KIRBEMFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 521.5, ALogP 1.89, HBA 8, HBD 1, PSA 115.21, QED 0.6
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1NS(C)(=O)=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: DZFAMQYSTLLYMV-ZVPUSRDESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.43, ALogP 1.55, HBA 6, HBD 1, PSA 116.57, QED 0.69
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1NS(=O)(=O)c1ccccc1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: AWJMKIIJWAAEHD-LTFYTKAOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 519.5, ALogP 2.98, HBA 6, HBD 1, PSA 116.57, QED 0.62
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1NS(=O)(=O)c1ccccc1F)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: DQMNGCGSWSTYKZ-LTFYTKAOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 537.49, ALogP 3.12, HBA 6, HBD 1, PSA 116.57, QED 0.47
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1NS(=O)(=O)c1cccnc1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: FSWZOBOOBOKPHR-XMHKDOOOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 520.49, ALogP 2.38, HBA 7, HBD 1, PSA 129.46, QED 0.61
Compound (SMILES): CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HYNANJUKEMCYEQ-GVYRHCHYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from androgen receptor in human MDA-MB-453 cells after 90 mins by TopCount analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 471.46, ALogP 1.94, HBA 6, HBD 1, PSA 116.57, QED 0.67
Compound (SMILES): NC(=O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12
InChIKey: LGXMELXVRWYYDN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 281.29, ALogP 2.72, HBA 3, HBD 2, PSA 82, QED 0.76
Compound (SMILES): N#CCNC(=O)c1cnc(N)c2cc(-c3cccc(F)c3)ccc12
InChIKey: RXZNEJAMJMSWQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 320.33, ALogP 2.88, HBA 4, HBD 2, PSA 91.8, QED 0.73
Compound (SMILES): Nc1ncc(C(=O)NC2CC2)c2ccc(-c3cccc(F)c3)cc12
InChIKey: BYINOGHRZNQCDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by LC3K method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 321.36, ALogP 3.52, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Nc1ncc(C(=O)NC2CC(O)C2)c2ccc(-c3cccc(F)c3)cc12
InChIKey: UAFIOOSLWDLMRI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 351.38, ALogP 2.88, HBA 4, HBD 3, PSA 88.24, QED 0.68
Compound (SMILES): Nc1ncc(C(=O)NC2CNC2)c2ccc(-c3cccc(F)c3)cc12
InChIKey: SNRKPWLLOUSKIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.37, ALogP 2.32, HBA 4, HBD 3, PSA 80.04, QED 0.69
Compound (SMILES): CC(=O)N1CC(NC(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)C1
InChIKey: NVXUYVBTZNVCIJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 378.41, ALogP 2.58, HBA 4, HBD 2, PSA 88.32, QED 0.73
Compound (SMILES): CNC(=O)N1CC(NC(=O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)C1
InChIKey: PLDRQEZDTLWZIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 393.42, ALogP 2.38, HBA 4, HBD 3, PSA 100.35, QED 0.64
Compound (SMILES): Nc1ncc(C(=O)NC2CC2)c2ccc(-c3cccc(F)c3)nc12
InChIKey: XWLOYAAKIFUZDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 322.34, ALogP 2.91, HBA 4, HBD 2, PSA 80.9, QED 0.78
Compound (SMILES): Nc1ncc(C(=O)N[C@H]2C[C@@H](O)C2)c2ccc(-c3cccc(F)c3)nc12
InChIKey: BURWZOZKFKLKID-BETUJISGSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 352.37, ALogP 2.27, HBA 5, HBD 3, PSA 101.13, QED 0.67
Compound (SMILES): CCC(=O)N1CC(NC(=O)c2cnc(N)c3nc(-c4cccc(F)c4)ccc23)C1
InChIKey: XDOJQLHPRVGYGJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 393.42, ALogP 2.37, HBA 5, HBD 2, PSA 101.21, QED 0.71
Compound (SMILES): Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12
InChIKey: FYXCIBJXJYBWPX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 405.43, ALogP 2.37, HBA 5, HBD 2, PSA 101.21, QED 0.69
Compound (SMILES): CNC(=O)N1CC(NC(=O)c2cnc(N)c3nc(-c4cccc(F)c4)ccc23)C1
InChIKey: LRIAOZUZMRYTLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin) by Z'LYTE assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 394.41, ALogP 1.77, HBA 5, HBD 3, PSA 113.24, QED 0.63
Compound (SMILES): CNC(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1OC1CCN(C(=O)c2cc(Br)ccc2NC(=O)OC(C)(C)C)C1
InChIKey: YAMZPGBVTSGADM-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.52, ALogP 5.81, HBA 6, HBD 3, PSA 134.27, QED 0.3
Compound (SMILES): CNC(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1OC1CCN(C(=O)c2cc(Br)ccc2N)C1
InChIKey: CRBVTJHXRBUWRK-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 538.4, ALogP 4.05, HBA 5, HBD 3, PSA 121.96, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(-c2cccc(C(=O)O)c2)cc1OC1CCN(C(=O)c2ccc(Br)s2)C1
InChIKey: JYRUUUVBDLXJTK-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 = 74100 nM (pChEMBL 4.130000114440918)
Descriptors: MW 529.41, ALogP 4.53, HBA 5, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1OC1CCN(C(=O)c2ccc(Br)s2)C1
InChIKey: YDBFEELXWGATBW-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 578.51, ALogP 4.2, HBA 6, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1O[C@@H]1CCN(C(=O)c2ccc(Br)s2)C1
InChIKey: YDBFEELXWGATBW-MRXNPFEDSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 578.51, ALogP 4.2, HBA 6, HBD 2, PSA 104.81, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1O[C@@H]1CCN(C(=O)c2ccc(Cl)s2)C1
InChIKey: XXWLXXJNVPJRMR-MRXNPFEDSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 534.06, ALogP 4.09, HBA 6, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1O[C@@H]1CCN(C(=O)c2ccc(C#N)s2)C1
InChIKey: PQBWZXFTCNTXPI-QGZVFWFLSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 524.62, ALogP 3.31, HBA 7, HBD 2, PSA 128.6, QED 0.49
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2C)cc1O[C@@H]1CCN(C(=O)c2ccc(Br)s2)C1
InChIKey: ZYHLYMXNBOYFSY-QGZVFWFLSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 499.43, ALogP 5.14, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): CNC(=O)c1ccc(-c2ccccc2)cc1O[C@@H]1CCN(C(=O)c2ccc(Br)s2)C1
InChIKey: IZYYKWDVLNAKBN-QGZVFWFLSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.4, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): CNC(=O)c1ccccc1OC1CCN(C(=O)c2ccc(Br)s2)C1
InChIKey: UEGKIINBMPDRFO-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human BCATm after 10 mins by fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.31, ALogP 3.16, HBA 4, HBD 1, PSA 58.64, QED 0.84
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1
InChIKey: GZHPOGVPEBAKBW-SNVBAGLBSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 483.5, ALogP 3.22, HBA 8, HBD 3, PSA 115.09, QED 0.49
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@](C)(N)CC(F)(F)C1
InChIKey: YLJCMWKIAARCQT-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Pim Kinase Binding Activity: PIM-1, -2, and -3 enzymes were generated as fusion proteins expressed in bacteria and purified by IMAC column chromatography (Sun, X., Chiu, J. F., and He, Q. Y. (2005) Expert Rev. Proteomics, 2:649-657). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). A fluorescent-labeled Pim-specific peptide substrate, was custom synthesized by American Peptide Company (Sunnyvale, Calif.). Reaction Buffer contained 10 mM HEPES, pH 7.2, 10 mM MgCl2, 0.01% Tween 20, 2 mM DTT. Termination Buffer contained 190 mM HEPES, pH 7.2, 0.015% Brij-35, 0.2% Coating Reagent 3 (Caliper Life Sciences, Hopkinton, Mass.), 20 mM EDTA. Separation Buffer contained 100 mM HEPES, pH 7.2, 0.015% Brij-35, 0.1% Coating Reagent 3, 1:200 Coating Reagent 8 (Caliper Life Sciences, Hopkinton, Mass.), 10 mM EDTA and 5% DMSO.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.52, ALogP 3.61, HBA 8, HBD 3, PSA 115.09, QED 0.47
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)NS(=O)(=O)c1ccccc1
InChIKey: GUJAEOCKOOGCFK-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN4
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 95700 nM (pChEMBL 4.019999980926514)
Descriptors: MW 499.63, ALogP 3.69, HBA 5, HBD 4, PSA 120.52, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O)c1cccc(F)c1
InChIKey: BQJKCILRQIRJHT-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN4
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 96100 nM (pChEMBL 4.019999980926514)
Descriptors: MW 481.57, ALogP 4.28, HBA 4, HBD 4, PSA 103.45, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O)c1ccc(F)cc1
InChIKey: NFNWESMFGLLLQG-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN4
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 94400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 481.57, ALogP 4.28, HBA 4, HBD 4, PSA 103.45, QED 0.31
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)C(=O)O)c1cc(Cl)cc(Cl)c1
InChIKey: HWYSEZFMVUVJNK-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN4
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 86500 nM (pChEMBL 4.059999942779541)
Descriptors: MW 532.47, ALogP 5.45, HBA 4, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)NS(=O)(=O)c1ccc(F)cc1
InChIKey: ZXYWPDNVJHPNFP-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN4
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 93100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 517.62, ALogP 3.83, HBA 5, HBD 4, PSA 120.52, QED 0.27
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccc(OCCCCC3CCNCC3)cc12)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: RRSOBNJBBPCTPP-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Oryctolagus cuniculus
UniProt: Q9TUN4
Assay: Antagonist activity at GP2b/3a receptor in New Zealand rabbit platelet-rich plasma assessed as inhibition of ADP-induced platelet aggregation preincubated for 1 min followed by addition of ADP by aggregometer
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 578.53, ALogP 4.45, HBA 5, HBD 4, PSA 120.52, QED 0.24
Compound (SMILES): CC(=O)[C@@]1(C)CC[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]1CC#N
InChIKey: IBLYTQBQCQBPHJ-CXQPBAHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 313.44, ALogP 4.23, HBA 3, HBD 0, PSA 57.93, QED 0.77
Compound (SMILES): C[C@@H]1OC(=O)C[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: NFWVIRXDFSLOMP-AWKIBXAPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 318.46, ALogP 3.85, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): CC(=O)[C@@]1(C)CC[C@H]2[C@@H](C=CC3=CC(=O)CC[C@@]32C)[C@@H]1CC#N
InChIKey: CYMCSBBSMDIQEI-CXQPBAHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 311.43, ALogP 4, HBA 3, HBD 0, PSA 57.93, QED 0.77
Compound (SMILES): COc1cc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)ccc1OCCCn1ccnc1
InChIKey: IFCWLEZORUYIOR-FURYIAKLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes assessed as 3H2O formation from [1b,2b-3H] testosterone preincubated for 5 mins followed by protein addition measured at 7 to 21 mins by liquid scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 532.73, ALogP 6.04, HBA 6, HBD 2, PSA 76.74, QED 0.34
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3ccnc3)C[C@@H]12
InChIKey: FJTZEZQHMRVBGI-RMLDPDKQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 352.48, ALogP 4.14, HBA 4, HBD 0, PSA 51.96, QED 0.76
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3ccnc3)C[C@@H]12
InChIKey: TYOXIARGQUYXDO-RMLDPDKQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 350.46, ALogP 3.91, HBA 4, HBD 0, PSA 51.96, QED 0.77
Compound (SMILES): C[C@]12Cc3cn[nH]c3C(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: BPEDWBXBKASWAM-KJXREMBBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate by scintillation counting analysis
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 328.46, ALogP 3.37, HBA 3, HBD 2, PSA 65.98, QED 0.77
Compound (SMILES): C[C@]12CC(C#N)=C(O)C(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: WNPBBBQFDAPUSS-KJXREMBBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate by scintillation counting analysis
Measurement: IC50 = 1019.8 nM (pChEMBL 5.989999771118164)
Descriptors: MW 329.44, ALogP 3.51, HBA 4, HBD 2, PSA 81.32, QED 0.71
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=C(Sc5ccccc5)C(=O)CC[C@@]43C)[C@@H]1C[C@H](C#N)[C@@H]2O
InChIKey: GPIRVQGMLLEUJS-WDYHNDBASA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 421.61, ALogP 5.75, HBA 4, HBD 1, PSA 61.09, QED 0.66
Compound (SMILES): C[C@]12C[C@@H](F)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PNXPHISPHTZOEA-YOTXKYLOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 304.4, ALogP 4.04, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CZYVYPVZCGSKTR-XNJBVXAQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(NC(=O)c5ccncc5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: TXRBRWIJCHJAHH-MIVVTYSHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 390.48, ALogP 4.46, HBA 4, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(NC(=O)c5ccncc5)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: GNRLSMLEQLVWTH-CVJORQDNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase assessed as conversion of 3H2O from [1beta-3H]AD after 20 mins by Siiteri and Thompson method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.48, ALogP 4.46, HBA 4, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O
InChIKey: ABDBICZRDFSYAS-ZEHJPDPISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 300.4, ALogP 3.08, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): C=CC[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: HYFHLRQTEBVTMF-MTLIHHAJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.46, ALogP 4.67, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): CCn1cc(C(c2ccccc2)n2ccnc2)c2ccccc21
InChIKey: JXVYBMFXOUJPNK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 301.39, ALogP 4.5, HBA 3, HBD 0, PSA 22.75, QED 0.54
Compound (SMILES): Fc1ccc(C(c2cc3ccccc3o2)n2cncn2)cc1
InChIKey: IJSFGDIBZZPYAY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 293.3, ALogP 3.8, HBA 4, HBD 0, PSA 43.85, QED 0.58
Compound (SMILES): Fc1ccc2c(c1)OC(c1ccccc1)CC2n1ccnc1
InChIKey: SSPWEARGNFZGMC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase using [1,2,6,7-3H] androstenedione as substrate
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 294.33, ALogP 4.14, HBA 3, HBD 0, PSA 27.05, QED 0.71
Compound (SMILES): COc1cc(C2CC(=O)Oc3cc4c(cc32)OCO4)cc(OC)c1O
InChIKey: VNKHCWQSLKFNQA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) after 30 mins by fluorescence assay
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.32, ALogP 2.58, HBA 7, HBD 1, PSA 83.45, QED 0.68
Compound (SMILES): CCc1nc(C)cn1Cc1ccccc1CC(=O)O
InChIKey: LLRMOKGFCDIROL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 258.32, ALogP 2.43, HBA 3, HBD 1, PSA 55.12, QED 0.9
Compound (SMILES): c1ccc(Cn2c3ccccc3c3ccccc32)cc1
InChIKey: HBAKJBGOHINNQM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 257.34, ALogP 4.84, HBA 1, HBD 0, PSA 4.93, QED 0.48
Compound (SMILES): N#Cc1ccc(C(CCc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIKey: GDAWUPWOQBSMNN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione as substrate after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 462.33, ALogP 2.72, HBA 7, HBD 1, PSA 123.89, QED 0.58
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2F)n2ccnc2)cc1
InChIKey: JQBLWLMMDJRXNW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using [1beta-3H]androstenedione as substrate after 1 hr by scintillation spectrometry
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 387.4, ALogP 1.95, HBA 7, HBD 1, PSA 114.24, QED 0.69
Compound (SMILES): Cn1ccc2cc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)ccc21
InChIKey: IEJBFTUVLQUKED-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human recombinant SIRT6 deacetylase activity using Arg-His-Lys-Lys(AC)-AMC as a substrate by luminescence assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 370.39, ALogP 1.51, HBA 5, HBD 3, PSA 116.82, QED 0.51
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2n(C)c1=O
InChIKey: NRHJHTONDUEZOT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human SIRT6 deacetylase activity using Arg-His-Lys-Lys(AC)-AMC as a substrate by fluorescence assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 436.49, ALogP 2.02, HBA 7, HBD 1, PSA 103.06, QED 0.52
Compound (SMILES): Cn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Oc4cccnc4)cc3)ccc21
InChIKey: SCEDTPISJKMZQC-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human SIRT6 deacetylase activity using Arg-His-Lys-Lys(AC)-AMC as a substrate by fluorescence assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 413.48, ALogP 3.59, HBA 7, HBD 1, PSA 90.29, QED 0.54