lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: FDTJPEFUCCISMT-CSKARUKUSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 2.46, HBA 5, HBD 2, PSA 70.39, QED 0.44
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: QEULZLVHLYBHJN-ZRDIBKRKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.25
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: IFKSLVQLRLKBBZ-ZRDIBKRKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 372.51, ALogP 3.68, HBA 5, HBD 3, PSA 79.18, QED 0.24
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(Cl)nn3)n2)CC1
InChIKey: QUBIUNUTMJDDEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-Lipoxygenase-mediated 12-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.95, ALogP 4.74, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccccc2)cc1
InChIKey: PBHRIABKWDJCPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-Lipoxygenase-mediated 12-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.72, ALogP 6.42, HBA 4, HBD 0, PSA 41.37, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: YKBZLLVSEVPVRR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-Lipoxygenase-mediated 12-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.77, ALogP 6.97, HBA 5, HBD 0, PSA 54.26, QED 0.21
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccccc3)n2)CC1
InChIKey: AVEKLZWJKSXADB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-Lipoxygenase-mediated 12-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 4.58, HBA 5, HBD 0, PSA 64.43, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccccc2)cc1
InChIKey: HVEDKDPYKOZMSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-Lipoxygenase-mediated 12-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 6.51, HBA 4, HBD 0, PSA 44.12, QED 0.25
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccc4ccccc4n3)n2)CC1
InChIKey: IVFLIKKKPPQPPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-Lipoxygenase-mediated 12-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.61, ALogP 5.13, HBA 6, HBD 0, PSA 77.32, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: QKZXDUSJODZOOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-Lipoxygenase-mediated 12-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 7.06, HBA 5, HBD 0, PSA 57.01, QED 0.19
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-WPVGIGHWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-NLOSWMTRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-KRSGOESDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 889.92
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-SAPNQHFASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNCC(O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-KNTRCKAVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNCC(O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-BSYVCWPDSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 889.92
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-QLCFTWLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 893.86
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-SAPNQHFASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 893.86
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-WPVGIGHWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 795.76
Compound (SMILES): CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: YKOJCIKYDZHWDT-UDMPHVCXSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 356.47, ALogP 3.06, HBA 5, HBD 3, PSA 79.18, QED 0.2
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: HRKITJYWVNASHR-PKNBQFBNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Competitive inhibition of HDAC4 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.26
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-SAPNQHFASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 795.76
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-QLCFTWLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 883.87
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-SAPNQHFASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 883.87
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: XSDXBRNBCVMTEE-JLHYYAGUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 794.73
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: GBEWRSJQTLMKTO-JLHYYAGUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Displacement of [3H]-CGP 12177 from human beta-3 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 882.84
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1
InChIKey: MIOXQGMSPSEKCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.77, HBA 5, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: DBISXWCOHGUFSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.16, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: HYJWPTWQMAYKAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of mGlu5 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIKey: UXFHVEVFSFZCGS-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 400.48, ALogP 4.96, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2
InChIKey: SAUWBVJOXSKPQX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human D1 receptor in cell-based assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.58, ALogP 6.3, HBA 4, HBD 0, PSA 26.63, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: SMFXSYMLJDHGIE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.67, ALogP 4.71, HBA 7, HBD 1, PSA 94.11, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ncccn3)n2)cc1
InChIKey: JFHYZQNXNHZARY-QGZVFWFLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.48, ALogP 2.94, HBA 7, HBD 0, PSA 73.14, QED 0.58
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: REOJELNRUGHANJ-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1F
InChIKey: YVXDOSIKSIZMGR-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): C[C@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C
InChIKey: VHKZHZYOGPESQF-JKSUJKDBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): O=C1OC(CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1
InChIKey: BRCSKQYCZLOWED-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 409.43, ALogP 5.26, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: PDBVUENMKQBWQZ-UZTOHYMASA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: NRQVLVGDMUNLPF-CCLHPLFOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 433.52, ALogP 6.06, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: XKUYBHWZCQUCGO-QYBDOPJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 437.49, ALogP 5.81, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIKey: SDPGWJVXVCTHJY-HMILPKGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: Inhibition assay using 11β-HSD1 in the presence of 50% human plasma.
Measurement: IC50 = 53.49 nM (pChEMBL 7.269999980926514)
Descriptors: MW 546.61, ALogP 5.9, HBA 4, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: DMZMMAPPHDCECB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Displacement of radioligand from the STAT1 after 15 mins by fluorescent polarization assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 550.68, ALogP 5.3, HBA 5, HBD 2, PSA 115.22, QED 0.37
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2cccnc12
InChIKey: WHDNFPSXKYIUAR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human GST-tagged TC-PTP catalytic domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 587.7, ALogP 5.54, HBA 6, HBD 2, PSA 128.11, QED 0.26
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: JJEKFUSEYYLDSV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human GST-tagged PTP1B catalytic domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 586.71, ALogP 6.15, HBA 5, HBD 2, PSA 115.22, QED 0.24
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(C)CC(=O)N(Cc3ccc(C4CCCCC4)cc3)c3ccc(C(=O)O)c(O)c3)cccc12
InChIKey: JOFDSYLCZIHGGO-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRW4
Assay: Inhibition of human GST-tagged full length MKPX assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 629.78, ALogP 6.21, HBA 6, HBD 2, PSA 118.46, QED 0.21
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Nc1nc(Br)ncc1-c1c[nH]c2cccc(O)c12
InChIKey: CXLPBBKWDIYIPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor after 1.5 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.13, ALogP 2.68, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: LMBAMOXWCSVRLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor after 1.5 hrs by scintillation counting
Measurement: Ki = 1985 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.27, ALogP 2.22, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): Nc1nc(Cl)ncc1-c1c[nH]c2cccc(O)c12
InChIKey: KCSUXNDYSCZCHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from 5-HT7 receptor after 1.5 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.68, ALogP 2.57, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1ccccc1
InChIKey: FIIZQHKGJMRJIL-VAWYXSNFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3057.91 nM (pChEMBL 5.510000228881836)
Descriptors: MW 223.28, ALogP 3.34, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)/C=C/c2ccccc2)c1
InChIKey: DCZZGCCJBFBLOX-ZHACJKMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of His6-tagged EGFR cytoplasmic domain (unknown origin) expressed in Sf9 cells by DELFIA time resolved fluorometry
Measurement: IC50 = 19690 nM (pChEMBL 4.710000038146973)
Descriptors: MW 237.3, ALogP 3.65, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1cccc(Cl)c1
InChIKey: ZUKRPXSFAZWKHZ-MDZDMXLPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 3451.32 nM (pChEMBL 5.460000038146973)
Descriptors: MW 257.72, ALogP 3.99, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(CN2CCN(C(=O)CCc3cc(-c4ccc(F)cc4)n(-c4ccc(Cl)nn4)n3)CC2)cc1
InChIKey: SBKLSSSXSDEAAM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-Lipoxygenase-mediated 15-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.11, ALogP 5.7, HBA 6, HBD 0, PSA 67.15, QED 0.29
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: OCDKGOFASZWZBG-CSKARUKUSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 344.46, ALogP 2.9, HBA 5, HBD 3, PSA 79.18, QED 0.37
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: FDTJPEFUCCISMT-CSKARUKUSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscience. The substrates, Broad Substrate A, and Broad Substrate B, were synthesized and are now available commercially through Perkin Elmer. All the other reagents were purchased from Sigma-Aldrich. Caliper EZ reader II system was used to collect all data. HDAC inhibition assays: Compounds were tested in duplicate in a 12-point dose curve with 3-fold serial dilution starting from 33.33 μM. Purified HDACs were incubated with 2 μM carboxyfluorescein (FAM)-labeled acetylated or trifluoroacetylated peptide substrate (Broad Substrate A and B respectively) and test compound for 60 minutes at room temperature, in HDAC assay buffer that contained 50 mM HEPES (pH 7.4), 100 mM KCl, 0.01% BSA and 0.001% Tween-20. Reactions were terminated by the addition of the known pan HDAC inhibitor LBH-589 (panobinostat) with a final concentration of 1.5 μM. Substrate and product were separated electrophoretically and fluorescence intensity in the substrate and product peaks was determined and analyzed by Labchip EZ Reader. The reactions were performed in duplicate for each sample. IC50 values were automatically calculated by Origin 8 using 4 Parameter Logistic Model. The percent inhibition was plotted against the compound concentration, and the IC50 value was determined from the logistic dose-response curve fitting by Origin 8.0 software.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 2.46, HBA 5, HBD 2, PSA 70.39, QED 0.44
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: QEULZLVHLYBHJN-ZRDIBKRKSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.25
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: IFKSLVQLRLKBBZ-ZRDIBKRKSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 372.51, ALogP 3.68, HBA 5, HBD 3, PSA 79.18, QED 0.24
Compound (SMILES): CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C)C
InChIKey: PUFPSZILMLJFEU-ZRDIBKRKSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 358.49, ALogP 3.24, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(Cl)nn3)n2)CC1
InChIKey: QUBIUNUTMJDDEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-Lipoxygenase-mediated 15-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.95, ALogP 4.74, HBA 7, HBD 0, PSA 90.21, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccccc2)cc1
InChIKey: PBHRIABKWDJCPT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-Lipoxygenase-mediated 15-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.72, ALogP 6.42, HBA 4, HBD 0, PSA 41.37, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)N3CCN(Cc4ccc(C(C)(C)C)cc4)CC3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: YKBZLLVSEVPVRR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-Lipoxygenase-mediated 15-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.77, ALogP 6.97, HBA 5, HBD 0, PSA 54.26, QED 0.21
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccccc3)n2)CC1
InChIKey: AVEKLZWJKSXADB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-Lipoxygenase-mediated 15-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.56, ALogP 4.58, HBA 5, HBD 0, PSA 64.43, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccccc2)cc1
InChIKey: HVEDKDPYKOZMSP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-Lipoxygenase-mediated 15-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.54, ALogP 6.51, HBA 4, HBD 0, PSA 44.12, QED 0.25
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CCc2cc(-c3ccc(C)cc3)n(-c3ccc4ccccc4n3)n2)CC1
InChIKey: IVFLIKKKPPQPPN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-Lipoxygenase-mediated 15-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.61, ALogP 5.13, HBA 6, HBD 0, PSA 77.32, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(CCC(=O)Oc3ccc(C(C)C)cc3)nn2-c2ccc3ccccc3n2)cc1
InChIKey: QKZXDUSJODZOOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-Lipoxygenase-mediated 15-HETE in human neutrophil after 15 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 7.06, HBA 5, HBD 0, PSA 57.01, QED 0.19
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-WPVGIGHWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-NLOSWMTRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-KRSGOESDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 889.92
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-SAPNQHFASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNCC(O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-KNTRCKAVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNCC(O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-BSYVCWPDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 889.92
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-QLCFTWLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 893.86
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-SAPNQHFASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 893.86
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-WPVGIGHWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 795.76
Compound (SMILES): CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: YKOJCIKYDZHWDT-UDMPHVCXSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 356.47, ALogP 3.06, HBA 5, HBD 3, PSA 79.18, QED 0.2
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: HRKITJYWVNASHR-PKNBQFBNSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Competitive inhibition of HDAC5 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.26
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-SAPNQHFASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 795.76
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-QLCFTWLVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 0.9333 nM (pChEMBL 9.029999732971191)
Descriptors: MW 883.87
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-SAPNQHFASA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 883.87
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: XSDXBRNBCVMTEE-JLHYYAGUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 794.73
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: GBEWRSJQTLMKTO-JLHYYAGUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP 12177 from human beta-2 adrenergic receptor expressed in CHOK1 cells
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 882.84
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1
InChIKey: MIOXQGMSPSEKCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of mGlu7 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.77, HBA 5, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: DBISXWCOHGUFSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of mGlu7 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.16, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: HYJWPTWQMAYKAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Positive allosteric modulation of mGlu7 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIKey: UXFHVEVFSFZCGS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 400.48, ALogP 4.96, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2
InChIKey: SAUWBVJOXSKPQX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]YM-09151-2 from human D2 receptor expressed in CHO cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.58, ALogP 6.3, HBA 4, HBD 0, PSA 26.63, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: SMFXSYMLJDHGIE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02241
Assay: Inhibition of human recombinant GST-MKLP1 after 20 mins by malachite green assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503.67, ALogP 4.71, HBA 7, HBD 1, PSA 94.11, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ncccn3)n2)cc1
InChIKey: JFHYZQNXNHZARY-QGZVFWFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.48, ALogP 2.94, HBA 7, HBD 0, PSA 73.14, QED 0.58
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: REOJELNRUGHANJ-OAHLLOKOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1F
InChIKey: YVXDOSIKSIZMGR-CQSZACIVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): C[C@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C
InChIKey: VHKZHZYOGPESQF-JKSUJKDBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: PDBVUENMKQBWQZ-UZTOHYMASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Biological Assay Example 8: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Diazepam by the test compound was assayed at 37Â° C. with human recombinant cytochrome P450 2C19.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: NRQVLVGDMUNLPF-CCLHPLFOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Biological Assay Example 8: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Diazepam by the test compound was assayed at 37Â° C. with human recombinant cytochrome P450 2C19.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 433.52, ALogP 6.06, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P26439
Assay: Inhibition of 3 beta-HSD2
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: XKUYBHWZCQUCGO-QYBDOPJKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Biological Assay Example 8: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C19-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Diazepam by the test compound was assayed at 37Â° C. with human recombinant cytochrome P450 2C19.
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 437.49, ALogP 5.81, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: DMZMMAPPHDCECB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: Inhibition of STAT1 SH2 domain by fluorescence polarization assay
Measurement: Ki >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 550.68, ALogP 5.3, HBA 5, HBD 2, PSA 115.22, QED 0.37
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2cccnc12
InChIKey: WHDNFPSXKYIUAR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of human GST-tagged PTP-sigma D1D2 domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 587.7, ALogP 5.54, HBA 6, HBD 2, PSA 128.11, QED 0.26
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: JJEKFUSEYYLDSV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 after 15 mins by fluorescence polarisation assay
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 586.71, ALogP 6.15, HBA 5, HBD 2, PSA 115.22, QED 0.24
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(C)CC(=O)N(Cc3ccc(C4CCCCC4)cc3)c3ccc(C(=O)O)c(O)c3)cccc12
InChIKey: JOFDSYLCZIHGGO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human GST-tagged TC-PTP catalytic domain assessed as DiFMUP hydrolysis by fluorometric kinetic-based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 629.78, ALogP 6.21, HBA 6, HBD 2, PSA 118.46, QED 0.21
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: WNVSFFVDMUSXSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of C-terminal 6His-tagged recombinant human STAT3 (127 to 711 residues) DNA-binding activity transfected in v-Src transformed mouse NIH3T3 cell nuclear extract preincubated for 10 mins followed by addition of radiolabeled hSIE and measured after 30 mins by EMSA analysis
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 626.6, ALogP 5.69, HBA 5, HBD 2, PSA 115.22, QED 0.18
Compound (SMILES): Nc1nc(Br)ncc1-c1c[nH]c2cccc(O)c12
InChIKey: CXLPBBKWDIYIPK-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH233930 from dopamine D5 receptor after 1.5 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.13, ALogP 2.68, HBA 4, HBD 3, PSA 87.82, QED 0.6
Compound (SMILES): COc1cccc2[nH]cc(-c3ccnc(N)n3)c12
InChIKey: LMBAMOXWCSVRLU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH233930 from dopamine D5 receptor after 1.5 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.27, ALogP 2.22, HBA 4, HBD 2, PSA 76.82, QED 0.72
Compound (SMILES): Nc1nc(Cl)ncc1-c1c[nH]c2cccc(O)c12
InChIKey: KCSUXNDYSCZCHV-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH233930 from dopamine D5 receptor after 1.5 hrs by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.68, ALogP 2.57, HBA 4, HBD 3, PSA 87.82, QED 0.59
Compound (SMILES): CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: OCDKGOFASZWZBG-CSKARUKUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Competitive inhibition of HDAC6 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 344.46, ALogP 2.9, HBA 5, HBD 3, PSA 79.18, QED 0.37
Compound (SMILES): CN(C)CC(C)(C)Cn1c(CC(C)(C)C)nc2cc(/C=C/C(=O)NO)ccc21
InChIKey: FDURBWFXDKGGLQ-PKNBQFBNSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Competitive inhibition of HDAC6 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 386.54, ALogP 3.73, HBA 5, HBD 2, PSA 70.39, QED 0.43