lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(C(F)(F)F)cc3)c(/C=C3\SC(=O)NC3=O)cc2Br)cc1
InChIKey: VZLAPPLGBUXEDV-JJFYIABZSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibition of yeast PTP1 expressed in Escherichia coli assessed as p-nitrophenol release from pNPP substrate preincubated for 10 mins
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 628.44, ALogP 6.45, HBA 7, HBD 1, PSA 98.77, QED 0.24
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ISGGXCWQSOCOCW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 3.26, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: VRWVDFOGASQGSR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 369.38, ALogP 3.19, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): O=c1[nH]c2cc(CNS(=O)(=O)c3cccc4ccccc34)ccc2n1-c1cc(Cl)c(O)cc1O
InChIKey: VUQDPFXQYOUHGL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha in human SKBR3 cells assessed as up-regulation of HSP70 protein by Western blot analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.94, ALogP 4.02, HBA 6, HBD 4, PSA 124.42, QED 0.29
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): [BH3-]P(=O)(OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)([O-])CP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: YPYSJXSDPVOGLO-XMQROHIXSA-J
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Agonist activity at GFP tagged-human P2Y11 receptor expressed in human 1321N1 cells assessed as elevation in calcium level after 30 mins by fluorescence spectrophotometric analysis
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 908.25
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: UGUVGLVHRPLWRS-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-fused human recombinant DYRK1A expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.34, ALogP 2.36, HBA 6, HBD 2, PSA 81.18, QED 0.84
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QKACFWBQLNCAPU-XGICHPGQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.32, ALogP 2.08, HBA 7, HBD 2, PSA 90.41, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DZVXEFRGRDZOSG-QPEQYQDCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 2.13, HBA 7, HBD 2, PSA 90.41, QED 0.79
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: PGPHHJBZEGSUNE-JYRVWZFOSA-N
Target: Casein kinase II subunit beta (SINGLE PROTEIN), Mus musculus
UniProt: P67871
Assay: Binding affinity to CSNK2N in mouse brain homogenate after 3 hrs by competition affinity chromatographic analysis
Measurement: Kd = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: VNSQNNPGGZXQAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Activity at 5HT1A receptor
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.44, ALogP 3.57, HBA 4, HBD 1, PSA 50.26, QED 0.68
Compound (SMILES): COc1cc(C=C(C(=O)/C=C/c2ccc(OC)c(OC)c2)C(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O
InChIKey: AYIYVEPNEPUJCF-GNXRPPCSSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in human A549 cells assessed as inhibition of TNF-alpha-induced IkappaB phosphorylation preincubated for 30 mins before TNFalpha challenge
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 530.57, ALogP 5.38, HBA 8, HBD 1, PSA 100.52, QED 0.19
Compound (SMILES): COc1ccc(/C=C/C(=O)C(=Cc2ccc(F)cc2)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChIKey: GQBAEKKKGLVJFA-FNCQTZNRSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in human A549 cells assessed as inhibition of TNF-alpha-induced IkappaB phosphorylation preincubated for 30 mins before TNFalpha challenge
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 502.54, ALogP 5.81, HBA 6, HBD 0, PSA 71.06, QED 0.19
Compound (SMILES): COc1cc(/C=C/C(=O)C(=Cc2cccc(OC)c2OC)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: LXYZFTBSYDATNO-QHKWOANTSA-N
Target: Inhibitor of NF-kappa-B kinase (IKK) (PROTEIN COMPLEX), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK in human A549 cells assessed as inhibition of TNF-alpha-induced IkappaB phosphorylation preincubated for 30 mins before TNFalpha challenge
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 516.55, ALogP 5.08, HBA 8, HBD 2, PSA 111.52, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O
InChIKey: YALKQBRWLMDVSA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 371.03, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChIKey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8N122
Assay: Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction of pS6 phosphorylation at Ser235/236 after 2 hrs
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O
InChIKey: YALKQBRWLMDVSA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding after 45 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.03, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin) using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of CDK5/p35NCK (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1)c1cc(Br)cc(Br)c1O
InChIKey: YALKQBRWLMDVSA-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 371.03, ALogP 4.17, HBA 2, HBD 2, PSA 49.33, QED 0.83
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QKACFWBQLNCAPU-XGICHPGQSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 351.32, ALogP 2.08, HBA 7, HBD 2, PSA 90.41, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DZVXEFRGRDZOSG-QPEQYQDCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 2.13, HBA 7, HBD 2, PSA 90.41, QED 0.79
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: ZKCAAGFLDZQGRH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 379.44, ALogP 3.72, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QMAHTCRPGFEJOU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: NGNBFAHURVSCGG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: AZEYVCAPARHUDD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.32, ALogP 2.17, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: YOCPSWNLBPSEPL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.24, HBA 7, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1
InChIKey: ZNBAASZQROSFAR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 315.35, ALogP 1.96, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2cccs2)n1
InChIKey: BUJNNVDRDXQSPZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 266.35, ALogP 2.53, HBA 6, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc(C)cc(O)n1
InChIKey: NDOORHZZKWHUSR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.76, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CC(=O)CSc1nc(C)cc(O)n1
InChIKey: SVUUYQJCKFMOIW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.25, ALogP 1.17, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: ILJHWOPYMZRUJN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.2, HBA 5, HBD 1, PSA 63.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(O)n1
InChIKey: LDHVRTTYVRCAAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 270.31, ALogP 1.11, HBA 7, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCc2ccccc2)n1
InChIKey: VGIVLGHUCVQJCA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 2.72, HBA 5, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCCCc2ccccc2)n1
InChIKey: YAGMJQSXXVLPGT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.5, ALogP 3.5, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: FOECKIWHCOYYFL-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity human P2Y2R expressed in human 1321N1 cells assessed as inhibition of UTP-induced [3H]inositol phosphate accumulation after 30 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.51, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): CC(C)(N)C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1
InChIKey: WGKXETUOZHHSRI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by Q-patch assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.45, ALogP 3.79, HBA 5, HBD 2, PSA 76.18, QED 0.66
Compound (SMILES): COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey: MZZLGJHLQGUVPN-HAWMADMCSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP-mediated cholesteryl ester transfer activity after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 637.51, ALogP 9.76, HBA 3, HBD 0, PSA 38.77, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(c1)NC(=O)C21CCCC1
InChIKey: WMXJYEDCJIDCNY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 360.46, ALogP 4.32, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): COc1ccc(C[C@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-QKKBWIMNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitogenesis, HEK-beta2-AR, 1321N1 or U87MG cells were seeded in a 96-well plate at approximately 5,000 cells/well. After 48 hours, the wells were rinsed twice and the medium was replaced with fresh medium containing 10 uL of drug in sterile water. After another 24 hours of incubation at 37° C., 0.25 uCi of [3H]-thymidine was added to each well. The cells were incubated for an additional 2 hours at 37° C., at which point 10 uL of 10x trypsin was added, and the resuspended cells were harvested using a Tomtec 96 harvester through glass fiber filters.
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): CC[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIKey: KFRXJKMLZFERKO-KDOFPFPSSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitogenesis, HEK-beta2-AR, 1321N1 or U87MG cells were seeded in a 96-well plate at approximately 5,000 cells/well. After 48 hours, the wells were rinsed twice and the medium was replaced with fresh medium containing 10 uL of drug in sterile water. After another 24 hours of incubation at 37° C., 0.25 uCi of [3H]-thymidine was added to each well. The cells were incubated for an additional 2 hours at 37° C., at which point 10 uL of 10x trypsin was added, and the resuspended cells were harvested using a Tomtec 96 harvester through glass fiber filters.
Measurement: IC50 = 1.44 nM (pChEMBL 8.84000015258789)
Descriptors: MW 317.39, ALogP 2.45, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(O)cc(O)c2)c2ccccc12
InChIKey: MLQLUFQBFMFXJO-SZNDQCEHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Mitogenesis inhibition method: To measure beta2-AR mediated inhibition of mitogenesis, HEK-beta2-AR, 1321N1 or U87MG cells were seeded in a 96-well plate at approximately 5,000 cells/well. After 48 hours, the wells were rinsed twice and the medium was replaced with fresh medium containing 10 uL of drug in sterile water. After another 24 hours of incubation at 37° C., 0.25 uCi of [3H]-thymidine was added to each well. The cells were incubated for an additional 2 hours at 37° C., at which point 10 uL of 10x trypsin was added, and the resuspended cells were harvested using a Tomtec 96 harvester through glass fiber filters.
Measurement: IC50 = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.45, ALogP 3.51, HBA 5, HBD 4, PSA 81.95, QED 0.51
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: HLRQXZBFIYYNOH-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by fluorescence polarization assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 371.44, ALogP 4.18, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): Cc1cc([C@H](c2ccccc2)C(C)(C)C(=O)Nc2nncs2)ccc1O
InChIKey: CUNSDNZRZMUTPA-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by fluorescence polarization assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 367.47, ALogP 4.35, HBA 5, HBD 2, PSA 75.11, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: WFESRNFSHAPECN-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by fluorescence polarization assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.44, ALogP 4.75, HBA 5, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@H]1c2ccccc2Oc2cc(O)ccc21
InChIKey: ZSMCHXGGQCKXMY-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by fluorescence polarization assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 367.43, ALogP 4.15, HBA 6, HBD 2, PSA 84.34, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BETRLAMNDBJTLO-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor ligand binding domain (unknown origin) transfected in human HeLa cells assessed as activation of NP-1 by GAL4 luciferase reporter gene assay
Measurement: EC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 353.45, ALogP 4.04, HBA 5, HBD 2, PSA 75.11, QED 0.73
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(C#N)c1
InChIKey: FDXWONUERKJVPB-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by fluorescence polarization assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 377.47, ALogP 4.52, HBA 5, HBD 2, PSA 86.01, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(Br)c1
InChIKey: ZTKAFVSUBJCXFM-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by fluorescence polarization assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 431.36, ALogP 5.41, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)c(F)c1
InChIKey: PCJNAMBTUJABGN-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by fluorescence polarization assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 370.45, ALogP 4.78, HBA 4, HBD 2, PSA 62.22, QED 0.68
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)[C@@H](c1ccccc1)c1ccc(O)cc1
InChIKey: BEOADSCNJSAOSW-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by fluorescence polarization assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 352.46, ALogP 4.65, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccccc3)cc2)CCOCC1
InChIKey: XQXSQQVRMVVPJW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 377.42, ALogP 2.31, HBA 6, HBD 2, PSA 101.93, QED 0.61
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(Cl)c3)cc2)CCOCC1
InChIKey: KOPIIXVBCHXDHO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: HBYRXCFAHCMHAA-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 411.86, ALogP 2.96, HBA 6, HBD 2, PSA 101.93, QED 0.58
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)c(Cl)c3)cc2)CCOCC1
InChIKey: RDFQXFRQTOWZEQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 446.31, ALogP 3.61, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(-c4ccccc4)cc3)cc2)CCOCC1
InChIKey: SPEYRVQKGFNUCY-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 453.52, ALogP 3.97, HBA 6, HBD 2, PSA 101.93, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3cccc(C(F)(F)F)c3)cc2)CCOCC1
InChIKey: VFDSDRZNXLFCFF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.42, ALogP 3.33, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: QLTNWLFWQKKDEO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 461.41, ALogP 3.21, HBA 7, HBD 2, PSA 111.16, QED 0.5
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CCOCC1
InChIKey: PGEMRSCSFPLCBF-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 477.48, ALogP 3.92, HBA 7, HBD 2, PSA 101.93, QED 0.37
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC)cc3)cc2)CC1
InChIKey: GXZSIAVJNPWNMR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 444.51, ALogP 2.23, HBA 7, HBD 2, PSA 105.17, QED 0.38
Compound (SMILES): COc1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(Cc4ccccn4)CC3)cc2)cc1
InChIKey: QJNGNVJSSUXWBO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 497.57, ALogP 3.2, HBA 8, HBD 2, PSA 118.06, QED 0.36
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: FZXSJELFSORMFQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: EC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 349.37, ALogP 3.12, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): O=c1cc(Cn2c(C3CC(F)(F)C3)nc3nccnc32)c2cccc(F)c2[nH]1
InChIKey: ARLMOCASJYQODY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 385.35, ALogP 3.37, HBA 5, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc(C4CC4C(=O)O)cc3)c2)c2ncccc2c1=O
InChIKey: SFPJVJIEXHMQRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 465.51, ALogP 4.13, HBA 5, HBD 2, PSA 101.29, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1cn(-c2cccc(-c3ccc([C@@H]4C[C@H]4C(=O)O)c(F)c3)c2)c2ncccc2c1=O
InChIKey: PSYPBAHXIIVDCJ-FCHUYYIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.5, ALogP 4.27, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO
InChIKey: KVLFRAWTRWDEDF-IRXDYDNUSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.55, ALogP 2.64, HBA 9, HBD 1, PSA 93.07, QED 0.61
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc(Cl)cc2)nc1
InChIKey: AQIOMPMNFDEIJO-FICVDOATSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 359.82, ALogP 1.47, HBA 6, HBD 3, PSA 90.38, QED 0.55
Compound (SMILES): O=C(NO)c1cnc(N2C[C@@H]3[C@H](C2)[C@H]3NCc2ccc3cc(F)ccc3n2)nc1
InChIKey: QRGHOAATPOLDPF-VQFNDLOPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.41, ALogP 1.51, HBA 7, HBD 3, PSA 103.27, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2cccnc2)CC1
InChIKey: JATUSZYMCBLDQS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: QDGVTWBFTFHWOG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 502.47, ALogP 3.04, HBA 7, HBD 2, PSA 122.24, QED 0.46
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIKey: HYIVZTPHVNIXFU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 expressed in human HT-1080 cells assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.51, ALogP 3.9, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(C)C)cc3)cc2)CC1
InChIKey: SIEIWCDBNIGNIG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 456.56, ALogP 3.35, HBA 6, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): CC(C)c1ccc(Oc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C(C)C)CC3)cc2)cc1
InChIKey: SXSIQUOYBXOPSS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.6, ALogP 4.12, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCNCC1
InChIKey: SYYRIPAKWJBIOW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 420.44, ALogP 1.61, HBA 8, HBD 3, PSA 123.19, QED 0.49
Compound (SMILES): C#CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: LMIHEFSBOIGKDH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.49, ALogP 1.95, HBA 8, HBD 2, PSA 114.4, QED 0.38
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CC1
InChIKey: BDONYXHHXNTUSW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 478.52, ALogP 1.97, HBA 9, HBD 2, PSA 123.63, QED 0.43
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCCO4)cc2)CCN(C2CC2)CC1
InChIKey: XFBRPTYLOIFAQR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 474.54, ALogP 2.53, HBA 8, HBD 2, PSA 114.4, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: AOPZFYOXZYZEAC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 484.5, ALogP 3.77, HBA 6, HBD 2, PSA 95.94, QED 0.48
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CCNCC1
InChIKey: DZCGIZPIPKWUIX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 444.43, ALogP 2.9, HBA 6, HBD 3, PSA 104.73, QED 0.48
Compound (SMILES): CC(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: LTCNKRUYOJZZJO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 486.51, ALogP 4.02, HBA 6, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC1
InChIKey: JKRVXAWKSWVVCV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 472.49, ALogP 3.63, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)cc2)CC1
InChIKey: ORSWNUGKUNQTLF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 534.58, ALogP 3.85, HBA 8, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1
InChIKey: LCYYUMHWMVOGPC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 460.43, ALogP 2.78, HBA 7, HBD 3, PSA 113.96, QED 0.45
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(C2CC2)CC1
InChIKey: NBRBWZJMBITNBC-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 500.5, ALogP 3.65, HBA 7, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCN(Cc2ccccn2)CC1
InChIKey: IXVDOEAUVAJHER-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 assessed as cleavage of fluorogenic peptide MCAPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorometric assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 551.54, ALogP 4.09, HBA 8, HBD 2, PSA 118.06, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cc(OCc3ccc(C(F)(F)F)cc3)c(/C=C3\SC(=O)NC3=O)cc2Br)cc1
InChIKey: VZLAPPLGBUXEDV-JJFYIABZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HepG2 cells co-expressing PPRE assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 628.44, ALogP 6.45, HBA 7, HBD 1, PSA 98.77, QED 0.24
Compound (SMILES): O=c1cc(Cn2c(C3CCC3)nc3nccnc32)c2ccc(F)c(F)c2[nH]1
InChIKey: ISGGXCWQSOCOCW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.36, ALogP 3.26, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): CC(C)Cc1nc2nccnc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12
InChIKey: VRWVDFOGASQGSR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.38, ALogP 3.19, HBA 5, HBD 1, PSA 76.46, QED 0.6
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
InChIKey: DNYBIOICMDTDAP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 380.54, ALogP 4.4, HBA 6, HBD 3, PSA 80.27, QED 0.43
Compound (SMILES): COc1ccc(NC2=N/C(=C\c3ccc4c(c3)OCO4)C(=O)N2)cc1
InChIKey: UGUVGLVHRPLWRS-ZSOIEALJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST-fused human recombinant DYRK1B expressed in Escherichia coli using GRSRSRSRSRSR peptide as substrate incubated for 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 337.34, ALogP 2.36, HBA 6, HBD 2, PSA 81.18, QED 0.84
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: QKACFWBQLNCAPU-XGICHPGQSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.32, ALogP 2.08, HBA 7, HBD 2, PSA 90.41, QED 0.81
Compound (SMILES): O=C1NC(Nc2ccc3c(c2)OCCO3)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: DZVXEFRGRDZOSG-QPEQYQDCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.35, ALogP 2.13, HBA 7, HBD 2, PSA 90.41, QED 0.79
Compound (SMILES): O=C1NC(Nc2ccccc2)=N/C1=C\c1ccc2c(c1)OCO2
InChIKey: PGPHHJBZEGSUNE-JYRVWZFOSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q60737
Assay: Binding affinity to CSNK2A1 in mouse brain homogenate after 3 hrs by competition affinity chromatographic analysis
Measurement: Kd = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 307.31, ALogP 2.35, HBA 5, HBD 2, PSA 71.95, QED 0.84
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: VNSQNNPGGZXQAN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as intracellular calcium mobilization after 10 to 15 mins by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.44, ALogP 3.57, HBA 4, HBD 1, PSA 50.26, QED 0.68
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(NC(=O)c3ccccc3)cc2)n1
InChIKey: ZKCAAGFLDZQGRH-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.44, ALogP 3.72, HBA 6, HBD 2, PSA 92.18, QED 0.39
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: QMAHTCRPGFEJOU-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 3.76, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(Cl)cc2)n1
InChIKey: NGNBFAHURVSCGG-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.76, ALogP 3.12, HBA 5, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc(O)cc2)n1
InChIKey: AZEYVCAPARHUDD-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.32, ALogP 2.17, HBA 6, HBD 2, PSA 83.31, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1
InChIKey: YOCPSWNLBPSEPL-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.35, ALogP 2.24, HBA 7, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2ccc3c(c2)NC(=O)C3)n1
InChIKey: ZNBAASZQROSFAR-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 1.96, HBA 6, HBD 2, PSA 92.18, QED 0.51
Compound (SMILES): Cc1cc(O)nc(SCC(=O)c2cccs2)n1
InChIKey: BUJNNVDRDXQSPZ-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.35, ALogP 2.53, HBA 6, HBD 1, PSA 63.08, QED 0.52
Compound (SMILES): COC(=O)CSc1nc(C)cc(O)n1
InChIKey: NDOORHZZKWHUSR-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.25, ALogP 0.76, HBA 6, HBD 1, PSA 72.31, QED 0.45
Compound (SMILES): CC(=O)CSc1nc(C)cc(O)n1
InChIKey: SVUUYQJCKFMOIW-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.25, ALogP 1.17, HBA 5, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): Cc1cc(O)nc(SCC(=O)C(C)(C)C)n1
InChIKey: ILJHWOPYMZRUJN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.33, ALogP 2.2, HBA 5, HBD 1, PSA 63.08, QED 0.65
Compound (SMILES): CCOC(=O)CC(=O)CSc1nc(C)cc(O)n1
InChIKey: LDHVRTTYVRCAAV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.31, ALogP 1.11, HBA 7, HBD 1, PSA 89.38, QED 0.36
Compound (SMILES): Cc1cc(O)nc(SCC(=O)NCCCCc2ccccc2)n1
InChIKey: VGIVLGHUCVQJCA-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant HDAC7 assessed as inhibition of fluorogenic aminocoumarin release from substrate by trypsin-coupled biochemical assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 2.72, HBA 5, HBD 2, PSA 75.11, QED 0.44