lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: BZKOBLHHRSTMHO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 363.46, ALogP 2.67, HBA 5, HBD 3, PSA 105.27, QED 0.41
Compound (SMILES): COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)C)CO2
InChIKey: PQMAMDUBYCMNAT-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.49, ALogP 3.62, HBA 7, HBD 1, PSA 96.22, QED 0.67
Compound (SMILES): CC(C)c1nn(C(C)C)c2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc12
InChIKey: WGQWOAUHLRBBJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki < 531 nM (pChEMBL 6.275000095367432)
Descriptors: MW 466.57, ALogP 3.87, HBA 10, HBD 1, PSA 120.48, QED 0.44
Compound (SMILES): C[C@@H]1CN(c2nc3ccc(Cl)cc3s2)CCN1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KPLTXOWOJNWKCJ-CQSZACIVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at Gal4-fused mouse PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.42, ALogP 4.82, HBA 6, HBD 1, PSA 65.9, QED 0.52
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (±inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: FNDFWBANYDEWBA-MVIMOGLESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 domain (unknown origin)
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 958.68, ALogP 7.2, HBA 13, HBD 4, PSA 183.8, QED 0.07
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
InChIKey: QZAFKCISRNOJGA-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Binding affinity to human full length CDK4 (M1 to E303 residues) expressed in mammalian expression system/CyclinD3 by KdELECT kinase assay
Measurement: Kd = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to ZsGreen fused-BRD9 (M1 to T597 residues) (unknown origin) expressed in human U2OS-C433 cells assessed as induction of protein bromodomain localization from chromatin by measuring formation of large nuclear puncta by fluorescence based assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity against recombinant human adrenergic alpha1A receptor expressed in Rat1 cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCCC(O)C1
InChIKey: JRLOPMVTMMPZMV-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) using TK as substrate in presence of ATP incubated for 40 mins by HTRF KinEASE assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCOCC3)c(C)c2)c2cc(C)[nH]c2c1=O
InChIKey: WHKOQEHRVJBOCH-SNAWJCMRSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: IC50 measurements for inhibitors using BRD9 AlphaLisa Binding Assay: His/Flag epitope tagged BRD9134-239 was cloned, expressed, and purified to homogeneity. BRD9 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-11/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD9 (50 nM final) was combined with peptide (3 nM final) in 50 mM HEPES (pH 7.5), 150 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.8% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature AlphaLisa Streptavidin Acceptor Beads (Perkin-AL125C) and AlphaLisa Nickel donor beads (Perkin AS 10 ID) were added to a final concentration of 15 ug/mL each. After ninety minutes of equilibration in the dark, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.5, ALogP 3.66, HBA 4, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human DYRK1A expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 3092 nM (pChEMBL 5.510000228881836)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Binding affinity to CDK6 (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3c(ncn3C)c2N2CC[C@@H](N)C2)n1
InChIKey: ORQCQXMGDYAIOI-CQSZACIVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRB (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 461.5, ALogP 2.97, HBA 8, HBD 2, PSA 111.19, QED 0.47
Compound (SMILES): c1ccc2c(c1)[nH]c1cnc3c4ccncc4[nH]c3c12
InChIKey: RZXWKGHDRQNABH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Inhibition of GABAA alpha2 receptor (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 258.28, ALogP 3.75, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C[C@@]1(O)CCC[C@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIKey: GUFBYMCWKSZUBS-IIBYNOLFSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK4/Cyclin D3 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % Conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (±inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% TW-20, 3 μM 5-FAM-Dyrktide, 2 nM (active sites) CDK4/Cyclin D3 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK4/Cyclin D3 (LJIC-2007/2010) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 485.56, ALogP 1.91, HBA 8, HBD 2, PSA 117.42, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
InChIKey: QZAFKCISRNOJGA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Binding affinity to human full length GSK-3 beta (M1 to T433 residues) expressed in mammalian expression system by KdELECT kinase assay
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human partial length ATAD2A (Q981 to R1108 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity against recombinant human adrenergic alpha1B receptor expressed in CHO cells incubated for 30 mins by FLIPR analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCCC(O)C1
InChIKey: JRLOPMVTMMPZMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of recombinant human DYRK1B expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 2239 nM (pChEMBL 5.650000095367432)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Binding affinity to CDK1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): c1ccc2c(c1)[nH]c1cnc3c4ccncc4[nH]c3c12
InChIKey: RZXWKGHDRQNABH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P34903
Assay: Inhibition of GABAA alpha3 receptor (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 258.28, ALogP 3.75, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
InChIKey: QZAFKCISRNOJGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to human partial length mTOR (L1382 to W2549 residues) expressed in mammalian expression system by KdELECT kinase assay
Measurement: Kd = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human partial length ATAD2B (Q955 to R1082 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in CHO-K1 cell membrane measured after 45 mins by topcount scintillation counting method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCCC(O)C1
InChIKey: JRLOPMVTMMPZMV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of recombinant human DYRK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): CC(=O)c1c(C)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: BMHDAQPPVLYLRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Binding affinity to CDK9 (unknown origin) assessed as inhibition constant
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 447.56, ALogP 2.25, HBA 8, HBD 1, PSA 114.26, QED 0.7
Compound (SMILES): c1ccc2c(c1)[nH]c1cnc3c4ccncc4[nH]c3c12
InChIKey: RZXWKGHDRQNABH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Inhibition of GABAA alpha5 receptor (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 258.28, ALogP 3.75, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4cccc([N+](=O)[O-])c4)n3)cc2C(F)(F)F)CC1
InChIKey: QZAFKCISRNOJGA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Binding affinity to human partial length Pim1 (A15 to K313 residues ) expressed in bacterial expression system by KdELECT kinase assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 458.44, ALogP 4.57, HBA 7, HBD 1, PSA 87.43, QED 0.44
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to human partial length BAZ2A (M1792 to L1905 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human histamine H1 receptor
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): O=C(c1cccc(-c2n[nH]c3ncc(Cc4cc(F)ccc4F)cc23)c1)N1CCCC(O)C1
InChIKey: JRLOPMVTMMPZMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 448.47, ALogP 4.09, HBA 4, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of recombinant human DYRK3 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): c1ccc2c(c1)[nH]c1cnc3c4ccncc4[nH]c3c12
InChIKey: RZXWKGHDRQNABH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16445
Assay: Binding affinity to GABAA alpha6 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.28, ALogP 3.75, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human partial length BAZ2B (S2054 to S2168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Antagonist potency at recombinant human histamine H2 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced cAMP accumulation
Measurement: Kd = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR20
Assay: Inhibition of recombinant human DYRK4 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EphA2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Binding affinity to human partial length BRD1 (E556 to A688 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency at recombinant human histamine H3 receptor expressed in CHO cells assessed as inhibition of histamine stimulated GTPgammaS binding
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): O=C1Nc2cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc2S/C1=C\c1ccc(O)c([N+](=O)[O-])c1
InChIKey: DOMBZVXKSRQDOJ-NKVSQWTQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.4, ALogP 5.67, HBA 7, HBD 2, PSA 126.61, QED 0.24
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2 bromodomain 1 long isoform (K71 to N194 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of radiolabeled histamine from recombinant human histamine H4 receptor expressed in HEK293 cell membrane
Measurement: Ki > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2 bromodomain 1/2 isoform 1 (K71 to D455 residues) by BROMOscan assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5-HT2B receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to human partial length BRD2 bromodomain 2 isoform 1 (E348 to D455 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): COCCCC(=O)NCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.O=C(O)C(F)(F)F
InChIKey: RCOSLDFGEVGMJF-VZYDHVRKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human partial length BRD3 bromodomain 1 (P24 to E144 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of TIE2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 bromodomain 1/2 (unknown origin) by BROMOscan assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to human partial length BRD3 bromodomain 2 (G306 to P416 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 bromodomain 1 long isoform (N44 to E168 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1/2 long isoform (unknown origin) by BROMOscan assay
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of AURC (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 bromodomain 2 long isoform (K333 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of BMPR1A (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to full length BRD4 short isoform (unknown origin) by BROMOscan assay
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of CAMK2alpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to human partial length BRD7 (L125 to R254 residues) expressed in mammalian expression system by BROMOscan assay
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: Binding affinity to BRD8 bromodomain 1 (unknown origin) by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: Binding affinity to BRD8 bromodomain 2 (unknown origin) by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CHKdelta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to human partial length BRD9 (R130 to V259 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT bromodomain 1 (N21 to E137 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKKB (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to BRDT bromodomain 1/2 (unknown origin) by BROMOscan assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Binding affinity to human partial length BRDT bromodomain 2 (K250 to E382 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MAP2K1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Inhibition of MAP3K1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Binding affinity to human partial length BRPF3 (E588 to G701 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to human partial length CECR2 (P423 to D543 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of P38beta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to human partial length CREBBP (R1081 to G1197 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to human partial length EP300 (A1040 to G1161 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1ccc2cnc3[nH]ccc3c21
InChIKey: UQVAOELSLJXOMB-DOMZBBRYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 321.38, ALogP 2.84, HBA 4, HBD 1, PSA 77.71, QED 0.79
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to human partial length FALZ (S2791 to H2911 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Binding affinity to human partial length GCN5L2 (E726 to K837 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human partial length PBRM1 bromodomain 1 (S178 to E291 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to human partial length PBRM1 bromodomain 5 (S645 to D766 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Binding affinity to human partial length PCAF (G715 to D831 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to human partial length SMARCA2 (S1377 to Q1486 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to human partial length SMARCA4 (A1448 to S1575 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(C)(C)O)cc2OC)c2cc[nH]c2c1=O
InChIKey: GVJYOLRRZZUUOE-AATRIKPKSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Binding affinity to human partial length TAF1 bromodomain 2 (D1521 to D1656 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 3.81, HBA 4, HBD 2, PSA 67.25, QED 0.69