lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C(=O)NCCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: GMILTSIKPMSSBB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.55, ALogP 2.95, HBA 6, HBD 2, PSA 101.21, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: VFTCCJSLGAXIGU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.51, ALogP 1.07, HBA 7, HBD 2, PSA 104.45, QED 0.79
Compound (SMILES): CS(=O)(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: BKOWIHMCGFRARN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 383.5, ALogP 0.95, HBA 7, HBD 2, PSA 118.28, QED 0.77
Compound (SMILES): CS(=O)(=O)NCCN1CCN(c2ncnc3cc(C(N)=O)sc23)CC1
InChIKey: QXTKWWOUIXSBEW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.49, ALogP -0.54, HBA 8, HBD 2, PSA 121.52, QED 0.69
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CN4CCCC4)CC3)c2s1
InChIKey: UQYCPGDIEUPDPU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 345.47, ALogP 2.1, HBA 6, HBD 1, PSA 75.35, QED 0.92
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCC(CCN4CCCC4)CC3)c2s1
InChIKey: QQSPATQSWSHBGK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 359.5, ALogP 2.49, HBA 6, HBD 1, PSA 75.35, QED 0.89
Compound (SMILES): NC(=O)c1cc2ncnc(N3CCN(CCN4CCCC4)CC3)c2s1
InChIKey: TUPOUUWFQWSCOF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.49, ALogP 1.01, HBA 7, HBD 1, PSA 78.59, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(N)=O)oc23)CC1
InChIKey: IGMPDCGJVCVHFH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.46, ALogP 2.09, HBA 6, HBD 2, PSA 114.35, QED 0.83
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ccnc3cc(C(N)=O)sc23)CC1
InChIKey: PADFWVDPPOPSCS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.54, ALogP 3.16, HBA 5, HBD 2, PSA 88.32, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2nccc3cc(C(N)=O)sc23)CC1
InChIKey: QAYWRJFDCIJVSW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 388.54, ALogP 3.16, HBA 5, HBD 2, PSA 88.32, QED 0.82
Compound (SMILES): Cc1c(C(N)=O)sc2c(N3CCC(CCNC(=O)C(C)(C)C)CC3)ncnc12
InChIKey: NVZUKEJLRYCMHJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 403.55, ALogP 2.87, HBA 6, HBD 2, PSA 101.21, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(=O)O)sc23)CC1
InChIKey: LNUHGARTZKDJOD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 390.51, ALogP 3.16, HBA 6, HBD 2, PSA 95.42, QED 0.81
Compound (SMILES): CNC(=O)c1cc2ncnc(N3CCC(CCNC(=O)C(C)(C)C)CC3)c2s1
InChIKey: ZOLKSSQGYNJJHD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.55, ALogP 2.82, HBA 6, HBD 2, PSA 87.22, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)NCCC1CCN(c2ncnc3ccsc23)CC1
InChIKey: JGOJNINFLAGXME-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His-tagged SIRT2 (1 to 389) (unknown origin)-mediated deacetylation of Ac-RHKKAcW-NH2 substrate incubated for 20 mins prior to substrate addition measured after 30 mins by mass spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 346.5, ALogP 3.46, HBA 5, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S
InChIKey: RMPBELBATFIZNT-AUWJEWJLSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Competitive inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 428.32, ALogP 4.93, HBA 5, HBD 1, PSA 70.75, QED 0.55
Compound (SMILES): CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1
InChIKey: ZVVXAODXPVWGMF-UHFFFAOYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of human caspase-like activity of 20S constitutive proteasome preincubated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3.9, HBA 6, HBD 0, PSA 81.35, QED 0.55
Compound (SMILES): COC(C)(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: HODOWBFKRLQCBH-GPZRYRNASA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 346.42, ALogP 3.68, HBA 5, HBD 1, PSA 68.9, QED 0.58
Compound (SMILES): C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2ccc(=O)oc2c1
InChIKey: OWAQHJLCKMIPKB-IDKBZEPQSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 314.38, ALogP 3.84, HBA 4, HBD 1, PSA 59.67, QED 0.62
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@@H](O)C(C)(C)Cl
InChIKey: LJKOFXGMGDOURN-JIIJFUIFSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.84, ALogP 4.28, HBA 4, HBD 1, PSA 59.67, QED 0.46
Compound (SMILES): COc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC=C(C)C
InChIKey: NLNMITFNBJXRRP-XNTDXEJSSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 328.41, ALogP 4.87, HBA 4, HBD 0, PSA 48.67, QED 0.54
Compound (SMILES): CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: ZEGHXNCKKXBSHJ-BKWQBPKISA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 458.6, ALogP 5.94, HBA 6, HBD 1, PSA 85.97, QED 0.16
Compound (SMILES): CCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: INDTZNYQNROCGV-LQUAAPKLSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 500.68, ALogP 7.11, HBA 6, HBD 1, PSA 85.97, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: XXIJAXDMARSSBX-KEDDETGJSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 570.81, ALogP 9.06, HBA 6, HBD 1, PSA 85.97, QED 0.07
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: YRFIJMKHSNJANR-RAANRXCMSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 594.83, ALogP 9.39, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
InChIKey: RGIBFXLLLNMYOY-YZLPGLLOSA-N
Target: Mitochondrial complex I (NADH dehydrogenase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6M9
Assay: Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibition of 1% O2-induced HIF1 activation incubated for 30 mins prior to 1% O2-challenge measured after 16 hrs by luciferase reporter assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 596.85, ALogP 9.62, HBA 6, HBD 1, PSA 85.97, QED 0.06
Compound (SMILES): N#Cc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIKey: WGKJEPNCSMEMQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor-mediated cellular downregulation in human LNCAP cells assessed as decrease in nuclear receptor level after 20 to 22 hrs by laser-scanning fluorescence microplate cytometeric analysis
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 387.37, ALogP 2.34, HBA 7, HBD 0, PSA 73.35, QED 0.69
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIKey: BXAAFXBATHNFJC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor-mediated cellular downregulation in human LNCAP cells assessed as decrease in nuclear receptor level after 20 to 22 hrs by laser-scanning fluorescence microplate cytometeric analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.35, ALogP 2.6, HBA 6, HBD 0, PSA 49.56, QED 0.65
Compound (SMILES): Fc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F
InChIKey: DZXZQRMALFTZJB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor-mediated cellular downregulation in human LNCAP cells assessed as decrease in nuclear receptor level after 20 to 22 hrs by laser-scanning fluorescence microplate cytometeric analysis
Measurement: IC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 398.34, ALogP 2.74, HBA 6, HBD 0, PSA 49.56, QED 0.64
Compound (SMILES): OC1(c2ccc(F)cc2)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIKey: LXBUVEXDYQSGGZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor-mediated cellular downregulation in human LNCAP cells assessed as decrease in nuclear receptor level after 20 to 22 hrs by laser-scanning fluorescence microplate cytometeric analysis
Measurement: IC50 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.33, ALogP 2.77, HBA 6, HBD 1, PSA 66.55, QED 0.69
Compound (SMILES): OC1(c2cccnc2)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIKey: GEVVHUGVIJRPPF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor-mediated cellular downregulation in human LNCAP cells assessed as decrease in nuclear receptor level after 20 to 22 hrs by laser-scanning fluorescence microplate cytometeric analysis
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 364.33, ALogP 2.03, HBA 7, HBD 1, PSA 79.44, QED 0.75
Compound (SMILES): Fc1ccc(CN2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIKey: INIIDTFMHZRHDG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor-mediated cellular downregulation in human LNCAP cells assessed as decrease in nuclear receptor level after 20 to 22 hrs by laser-scanning fluorescence microplate cytometeric analysis
Measurement: IC50 = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.37, ALogP 2.36, HBA 6, HBD 0, PSA 49.55, QED 0.75
Compound (SMILES): Cn1nccc1CCOc1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIKey: ZMYKWWZQOCYJDE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor-mediated cellular downregulation in human LNCAP cells assessed as decrease in nuclear receptor level after 20 to 22 hrs by laser-scanning fluorescence microplate cytometeric analysis
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 471.49, ALogP 3.88, HBA 8, HBD 0, PSA 73.37, QED 0.43
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1
InChIKey: QSZCQZXVVCYKLQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 517.56, ALogP 3.07, HBA 8, HBD 0, PSA 79.1, QED 0.5
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3(O)CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1
InChIKey: LQCQUWQQYUOHAJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor-mediated cellular downregulation in human LNCAP cells assessed as decrease in nuclear receptor level after 20 to 22 hrs by laser-scanning fluorescence microplate cytometeric analysis
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 533.56, ALogP 2.17, HBA 9, HBD 1, PSA 99.33, QED 0.52
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIKey: JMEYDSHPKCSIJC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity to rat androgen receptor ligand binding domain by fluorescence polarization assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 519.57, ALogP 2.83, HBA 8, HBD 0, PSA 79.09, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccccc3Br)c3ccccc23)N2CCC1CC2
InChIKey: NXVQEYOHNGHION-XKZIYDEJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 421.34, ALogP 5.09, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): N#Cc1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1
InChIKey: QWPSCBWKIVWDDX-QRVIBDJDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 367.45, ALogP 4.2, HBA 4, HBD 0, PSA 49.03, QED 0.65
Compound (SMILES): COC(=O)c1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1
InChIKey: WNJPLNAHJONQOU-UCQKPKSFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 400.48, ALogP 4.11, HBA 5, HBD 0, PSA 51.54, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(/C=C3/C(=O)C4CCN3CC4)cn(Cc3ccccc3)c2c1
InChIKey: XAQSJSJAHZGBQD-UCQKPKSFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 85.7 nM (pChEMBL 7.070000171661377)
Descriptors: MW 400.48, ALogP 4.11, HBA 5, HBD 0, PSA 51.54, QED 0.49
Compound (SMILES): O/N=C1C(=C/c2cn(Cc3ccccc3)c3ccccc23)/N2CCC/1CC2
InChIKey: TWBUPULQFPALSA-INSNIRTPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 357.46, ALogP 4.59, HBA 4, HBD 1, PSA 40.76, QED 0.55
Compound (SMILES): O/N=C1C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)/N2CCC/1CC2
InChIKey: HOPUHASKQSBUHB-BOHJDGTQSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP 55940 from CB1 receptor in mouse whole brain membrane homogenates after 90 mins by liquid scintillation counting
Measurement: Ki = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 391.9, ALogP 5.24, HBA 4, HBD 1, PSA 40.76, QED 0.49
Compound (SMILES): Ic1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: GAOKDTMBKQJYED-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 405.28, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): FCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: QRRJVIRIZGJWKM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 341.43, ALogP 4.06, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCCCCCC(=O)NO)C1
InChIKey: GEYMFTUKZLBUPW-YFRHZCBQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 139.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 620.9
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21
InChIKey: UZLJJCAWULBGEN-BXMDZJJMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 437.58, ALogP 3.14, HBA 6, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21
InChIKey: IHOZEAFFIQFSRI-HGQWONQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 69.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 451.6, ALogP 3.53, HBA 6, HBD 4, PSA 116.09, QED 0.23
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO
InChIKey: LCQMZRDBGJAUEU-KAYWLYCHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 573.67, ALogP 5.73, HBA 6, HBD 5, PSA 123.82, QED 0.11
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)NO
InChIKey: MBEZFQPSYDEVRF-VEUZHWNKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 133.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 496.56, ALogP 1.82, HBA 8, HBD 4, PSA 152.95, QED 0.29
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)Nc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1
InChIKey: YNBGBSUCOIHSSU-DZVBGLRJSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 127.4 nM (pChEMBL 6.889999866485596)
Descriptors: MW 764.05
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1
InChIKey: UYGBNWBNXHNKCQ-JKZGQAOVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) after 10 mins by fluorimetric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 778.08
Compound (SMILES): NC(=O)CCCc1c[nH]c2c(F)cccc12
InChIKey: DHVACPOMJMBVHF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 220.25, ALogP 2.12, HBA 1, HBD 2, PSA 58.88, QED 0.81
Compound (SMILES): NC(=O)CCc1c[nH]c2ccc(F)cc12
InChIKey: XDOVTMKUASUUFD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 206.22, ALogP 1.72, HBA 1, HBD 2, PSA 58.88, QED 0.79
Compound (SMILES): NC(=O)CCCCc1c[nH]c2ccc(F)cc12
InChIKey: IGXROOWVYVYTJR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 234.27, ALogP 2.51, HBA 1, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): NC(=O)CCCCc1c[nH]c2c(F)cccc12
InChIKey: BTYVPLHHTGSGCG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 234.27, ALogP 2.51, HBA 1, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): CNC(=O)CCCc1c[nH]c2ccc(F)cc12
InChIKey: PHWKGWFNQVQFGG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 234.27, ALogP 2.38, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CCNC(=O)CCCc1c[nH]c2ccc(F)cc12
InChIKey: RRYDUVXVHIXPLS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 248.3, ALogP 2.77, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): NCCCc1c[nH]c2c(F)cccc12
InChIKey: OOYDQQMBWSRGBX-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.77
Compound (SMILES): NCCCCc1c[nH]c2c(F)cccc12
InChIKey: CODMIIYHWPZIMY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 206.26, ALogP 2.59, HBA 1, HBD 2, PSA 41.81, QED 0.74
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: NCTLCZDKQMHSKR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.44, ALogP 4.06, HBA 2, HBD 1, PSA 22.27, QED 0.76
Compound (SMILES): CCCCCc1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: KVAHLBXCWSNAJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki = 6157 nM (pChEMBL 5.210000038146973)
Descriptors: MW 290.41, ALogP 5.27, HBA 2, HBD 0, PSA 17.82, QED 0.57
Compound (SMILES): CCCCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: ZYWWZDGUSITUPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 393.75, ALogP 7.23, HBA 2, HBD 0, PSA 17.82, QED 0.4
Compound (SMILES): CCCCCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: AFGZZNBQSVRQPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 407.77, ALogP 7.62, HBA 2, HBD 0, PSA 17.82, QED 0.37
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: UBUPXEKWNRMJAE-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 513.77, ALogP 9.31, HBA 3, HBD 1, PSA 46.92, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: SZJWCJKNHFIWHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 487.73, ALogP 8.75, HBA 3, HBD 1, PSA 46.92, QED 0.18
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: YONVTGCMDBZKNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki = 4585 nM (pChEMBL 5.340000152587891)
Descriptors: MW 346.43, ALogP 3.67, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C
InChIKey: GCIPPHRALACBPJ-KHPPLWFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 527.8, ALogP 9.62, HBA 3, HBD 1, PSA 46.92, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C
InChIKey: DFIULBZDHRRSLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.76, ALogP 9.06, HBA 3, HBD 1, PSA 46.92, QED 0.18
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: ATDCKTKMKBPZFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 360.46, ALogP 3.98, HBA 4, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: ZLQCFAFBDHCZML-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 583.65, ALogP 10.01, HBA 4, HBD 1, PSA 59.81, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: PZDHSJCHUCZOEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.61, ALogP 9.45, HBA 4, HBD 1, PSA 59.81, QED 0.16
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]
InChIKey: XLYVQVWMTOLDNL-ZROIWOOFSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) after 10 mins by mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.32, ALogP 3.48, HBA 4, HBD 2, PSA 100.92, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccco1
InChIKey: PGZGBDVILWVGSF-FLIBITNWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using AKRRRLSSLRA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 211.22, ALogP 2.77, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): N[C@H]1Cc2cn(Cc3ccccc3)nc2N(O)C1=O
InChIKey: YEHNWRNMGIYLAL-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.28, ALogP 0.54, HBA 5, HBD 2, PSA 84.38, QED 0.77
Compound (SMILES): N[C@H]1Cc2cn(-c3ccccc3)nc2N(O)C1=O
InChIKey: AUAOKUNOKVGYJP-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 244.25, ALogP 0.48, HBA 5, HBD 2, PSA 84.38, QED 0.71
Compound (SMILES): N[C@H]1Cc2nn(-c3ccccc3)cc2N(O)C1=O
InChIKey: LHLQHHDRLPOVCF-VIFPVBQESA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 244.25, ALogP 0.48, HBA 5, HBD 2, PSA 84.38, QED 0.71
Compound (SMILES): COc1cc2c(cc1Cc1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: VVJIMJXLYKGRIQ-AWEZNQCLSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 298.34, ALogP 1.89, HBA 4, HBD 2, PSA 75.79, QED 0.85
Compound (SMILES): Cn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@@H](N)C2
InChIKey: ABBLRYAESUTTSD-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 272.31, ALogP 0.62, HBA 5, HBD 2, PSA 84.38, QED 0.78
Compound (SMILES): COc1cccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)c1
InChIKey: JSPGMJXQPIKTMC-LBPRGKRZSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 302.33, ALogP 0.63, HBA 6, HBD 2, PSA 93.61, QED 0.81
Compound (SMILES): N[C@H]1Cc2c(c(C(F)(F)F)nn2Cc2ccccc2)N(O)C1=O
InChIKey: FCZFCNYOTZFYPU-VIFPVBQESA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 326.28, ALogP 1.56, HBA 5, HBD 2, PSA 84.38, QED 0.82
Compound (SMILES): N[C@H]1Cc2c(cnn2Cc2ccccc2)N(O)C1=O
InChIKey: JSUNNGBBQVPPTM-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 258.28, ALogP 0.54, HBA 5, HBD 2, PSA 84.38, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(C(N)=O)cc2)C3=O)cc1
InChIKey: QVSZWRPEXBSLJI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using maltose as substrate by colorimetric analysis
Measurement: IC50 = 61370 nM (pChEMBL 4.210000038146973)
Descriptors: MW 449.49, ALogP 2.69, HBA 5, HBD 2, PSA 126.64, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCNc2ccc(O)c(O)c2)C3=O)cc1
InChIKey: PTGOOAZWQSZJMK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using maltose as substrate by colorimetric analysis
Measurement: IC50 = 28820 nM (pChEMBL 4.539999961853027)
Descriptors: MW 467.5, ALogP 2.92, HBA 7, HBD 4, PSA 136.04, QED 0.24
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C
InChIKey: QTLWLBUJOKPYEQ-IRXDYDNUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.47, ALogP 4.06, HBA 5, HBD 2, PSA 136.08, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCc3ccccc3)c2c1
InChIKey: RTLQUOXHRQJNMY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 282.36, ALogP 4.03, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): OCCNCCc1c[nH]c2ccc(F)cc12
InChIKey: CCEYYFFXYLNRDR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 222.26, ALogP 1.43, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): OCCNCCCc1c[nH]c2ccc(F)cc12
InChIKey: GMKSGKXECNVDOL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 236.29, ALogP 1.82, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): NCCSCCc1c[nH]c2ccc(F)cc12
InChIKey: HEMZPQIVSYHTOH-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 238.33, ALogP 2.54, HBA 2, HBD 2, PSA 41.81, QED 0.79
Compound (SMILES): NCCSCCCc1c[nH]c2ccc(F)cc12
InChIKey: IMWXQBHCDQKRPJ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 252.36, ALogP 2.93, HBA 2, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): NCCSCCc1c[nH]c2c(F)cccc12
InChIKey: AZYZYLIFKWPXDQ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 238.33, ALogP 2.54, HBA 2, HBD 2, PSA 41.81, QED 0.79
Compound (SMILES): NCCSCCCc1c[nH]c2c(F)cccc12
InChIKey: GEYRPCLYYYKUPW-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 252.36, ALogP 2.93, HBA 2, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): CCSCCc1c[nH]c2ccc(F)cc12
InChIKey: GZSYPKDFDMPOMR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 223.32, ALogP 3.6, HBA 1, HBD 1, PSA 15.79, QED 0.78
Compound (SMILES): CCSCCCc1c[nH]c2ccc(F)cc12
InChIKey: IQMUJCAODNDQFV-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 237.34, ALogP 3.99, HBA 1, HBD 1, PSA 15.79, QED 0.78
Compound (SMILES): CCCc1c[nH]c2ccc(F)cc12
InChIKey: ZBQKBFQDMGBNRL-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 177.22, ALogP 3.26, HBA 0, HBD 1, PSA 15.79, QED 0.72
Compound (SMILES): CCN(CCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
InChIKey: BOLJQGHNCUZNHI-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 284.36, ALogP 2.13, HBA 2, HBD 1, PSA 53.17, QED 0.91
Compound (SMILES): CCN(CCCc1c[nH]c2ccc(F)cc12)S(C)(=O)=O
InChIKey: VHEPMJPGDONDIR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 298.38, ALogP 2.52, HBA 2, HBD 1, PSA 53.17, QED 0.89
Compound (SMILES): ONCCCc1c[nH]c2ccc(F)cc12
InChIKey: POBLTQSOFCAPGY-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 208.24, ALogP 2.22, HBA 2, HBD 3, PSA 48.05, QED 0.53
Compound (SMILES): N#CSCCCc1c[nH]c2ccc(F)cc12
InChIKey: WGHKFOJIVPDDAM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 234.3, ALogP 3.45, HBA 2, HBD 1, PSA 39.58, QED 0.65
Compound (SMILES): NCC(N)CCc1c[nH]c2ccc(F)cc12
InChIKey: DUXUOVCRHFFWDM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 221.28, ALogP 1.53, HBA 2, HBD 3, PSA 67.83, QED 0.73
Compound (SMILES): N#CCCCc1c[nH]c2ccc(F)cc12
InChIKey: MTNSNFALUNPDHT-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 202.23, ALogP 3.15, HBA 1, HBD 1, PSA 39.58, QED 0.76
Compound (SMILES): NC(=O)CCCc1c[nH]c2ccc(F)cc12
InChIKey: JJHSQHURQRBAQA-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 220.25, ALogP 2.12, HBA 1, HBD 2, PSA 58.88, QED 0.81
Compound (SMILES): NC(=O)CCc1c[nH]c2c(F)cccc12
InChIKey: ITOJDOQGJOJVRM-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated taurine chlorination after 5 mins by microplate assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 206.22, ALogP 1.72, HBA 1, HBD 2, PSA 58.88, QED 0.79
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OC[C@@H]3F)c2)nc1
InChIKey: MMPPCMJOPZGPPA-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 389.34, ALogP 2.19, HBA 6, HBD 2, PSA 113.39, QED 0.83
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1
InChIKey: QCMXWFUAVCHHIA-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 439.34, ALogP 3.18, HBA 6, HBD 2, PSA 113.39, QED 0.71
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H](C(F)(F)F)[C@@H]1F
InChIKey: UMHIFKHNODSZCU-RLFYNMQTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 439.34, ALogP 3.17, HBA 6, HBD 2, PSA 113.39, QED 0.71
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H](C(F)(F)F)[C@@H]1F
InChIKey: UMHIFKHNODSZCU-HDMKZQKVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 439.34, ALogP 3.17, HBA 6, HBD 2, PSA 113.39, QED 0.71
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)N=C(N)OCC3(F)F)c2)nc1
InChIKey: OIFTUNMTFHXWBX-QGZVFWFLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 407.33, ALogP 2.49, HBA 6, HBD 2, PSA 113.39, QED 0.76
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3ccc(OCC(F)(F)C(F)F)cn3)ccc2F)N=C(N)OCC1(F)F
InChIKey: UHUWMAOCKWUXRP-GOSISDBHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 using MR121-labeled substrate incubated for 4 mins prior to substrate addition measured after 2 mins by spectrophotometric analysis
Measurement: IC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 494.37, ALogP 3.95, HBA 6, HBD 2, PSA 98.83, QED 0.57