lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c2c1
InChIKey: POUGJCUMNASOCH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Biochemical Assay: In one assay the biochemical activity IC50 values are determined with respect to inhibition of Flt-3 kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested, dissolved in DMSO (1 uL), are added to a white 384-well plate (Costar #3705). Working stocks of Flt-3 kinase (Invitrogen), biotin-(E4Y)10 substrate (Upstate Biotech, Cat#12-440), and ATP (Sigma, Cat#A-3377) are prepared in 25 mM Hepes pH 7.5, 5 mM MgCl2, 5 mM MnCl2, 1 mM DTT, and 0.01% Tween-20. All components are added to the 384-well plate for a final concentration of 1 ng/well Flt-3, 30 nM biotin-(E4Y)10 and 100 uM ATP in a volume of 20 uL. Each sample is at 5% DMSO. The plate is then incubated for 1 hour at room temperature. Just before use, working stocks of donor and acceptor beads from the AlphaScreen PY20 Detection Kit (PerkinElmer, Cat#676601M) are prepared in 25 mM Hepes pH 7.5, pH 7.4, 100 mM EDTA.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 396.85, ALogP 4.96, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c1
InChIKey: DXDZIZAESKHCEH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Biochemical Assay: In one assay the biochemical activity IC50 values are determined with respect to inhibition of Flt-3 kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested, dissolved in DMSO (1 uL), are added to a white 384-well plate (Costar #3705). Working stocks of Flt-3 kinase (Invitrogen), biotin-(E4Y)10 substrate (Upstate Biotech, Cat#12-440), and ATP (Sigma, Cat#A-3377) are prepared in 25 mM Hepes pH 7.5, 5 mM MgCl2, 5 mM MnCl2, 1 mM DTT, and 0.01% Tween-20. All components are added to the 384-well plate for a final concentration of 1 ng/well Flt-3, 30 nM biotin-(E4Y)10 and 100 uM ATP in a volume of 20 uL. Each sample is at 5% DMSO. The plate is then incubated for 1 hour at room temperature. Just before use, working stocks of donor and acceptor beads from the AlphaScreen PY20 Detection Kit (PerkinElmer, Cat#676601M) are prepared in 25 mM Hepes pH 7.5, pH 7.4, 100 mM EDTA.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 397.4, ALogP 4.88, HBA 4, HBD 2, PSA 66.49, QED 0.5
Compound (SMILES): COc1ccnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)cc4)nc3F)c12
InChIKey: OLQODSJHRJYJIW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Biochemical Assay: In one assay the biochemical activity IC50 values are determined with respect to inhibition of Flt-3 kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested, dissolved in DMSO (1 uL), are added to a white 384-well plate (Costar #3705). Working stocks of Flt-3 kinase (Invitrogen), biotin-(E4Y)10 substrate (Upstate Biotech, Cat#12-440), and ATP (Sigma, Cat#A-3377) are prepared in 25 mM Hepes pH 7.5, 5 mM MgCl2, 5 mM MnCl2, 1 mM DTT, and 0.01% Tween-20. All components are added to the 384-well plate for a final concentration of 1 ng/well Flt-3, 30 nM biotin-(E4Y)10 and 100 uM ATP in a volume of 20 uL. Each sample is at 5% DMSO. The plate is then incubated for 1 hour at room temperature. Just before use, working stocks of donor and acceptor beads from the AlphaScreen PY20 Detection Kit (PerkinElmer, Cat#676601M) are prepared in 25 mM Hepes pH 7.5, pH 7.4, 100 mM EDTA.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 396.85, ALogP 4.96, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): COc1cnc(CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2)cc1F
InChIKey: VYZQJQZLBIQWTL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Biochemical Assay: In one assay the biochemical activity IC50 values are determined with respect to inhibition of Flt-3 kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested, dissolved in DMSO (1 uL), are added to a white 384-well plate (Costar #3705). Working stocks of Flt-3 kinase (Invitrogen), biotin-(E4Y)10 substrate (Upstate Biotech, Cat#12-440), and ATP (Sigma, Cat#A-3377) are prepared in 25 mM Hepes pH 7.5, 5 mM MgCl2, 5 mM MnCl2, 1 mM DTT, and 0.01% Tween-20. All components are added to the 384-well plate for a final concentration of 1 ng/well Flt-3, 30 nM biotin-(E4Y)10 and 100 uM ATP in a volume of 20 uL. Each sample is at 5% DMSO. The plate is then incubated for 1 hour at room temperature. Just before use, working stocks of donor and acceptor beads from the AlphaScreen PY20 Detection Kit (PerkinElmer, Cat#676601M) are prepared in 25 mM Hepes pH 7.5, pH 7.4, 100 mM EDTA.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of AURKC (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ccc(CNc2ncc(Cc3c[nH]c4ncc(C)cc34)cn2)cn1
InChIKey: ONKIUNVOKOYXEB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition Enzyme Assay: CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, where inhibition of metabolism of a known substrate leads to a decrease in the fluorescence of the metabolized product. The fluorescence of the product is monitored as a function of compound concentration.Compounds are dissolved in DMSO to a concentration of 100 mM. These are diluted 1 uL into 82 uL of acetonitrile. An 11 uL aliquot of this solution is then added to 204 uL of cofactor mix (1.3% NADPH Regeneration system Solution A, 1.04% NADPH Regeneration system Solution B from BD Biosciences, 5% acetonitrile and 0.05% DMSO). These are then serially diluted 1:1 (160 uL to 160 uL co-factor mix) for a total of 10 points. A 10 uL aliquot of this final mixture is dispensed into 384 well assay plates.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.42, ALogP 3.27, HBA 6, HBD 2, PSA 88.61, QED 0.55
Compound (SMILES): COc1ncc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)c(F)n2)cc1F
InChIKey: ZYUJERAVFWUVMN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Biochemical Assay: In one assay the biochemical activity IC50 values are determined with respect to inhibition of Flt-3 kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested, dissolved in DMSO (1 uL), are added to a white 384-well plate (Costar #3705). Working stocks of Flt-3 kinase (Invitrogen), biotin-(E4Y)10 substrate (Upstate Biotech, Cat#12-440), and ATP (Sigma, Cat#A-3377) are prepared in 25 mM Hepes pH 7.5, 5 mM MgCl2, 5 mM MnCl2, 1 mM DTT, and 0.01% Tween-20. All components are added to the 384-well plate for a final concentration of 1 ng/well Flt-3, 30 nM biotin-(E4Y)10 and 100 uM ATP in a volume of 20 uL. Each sample is at 5% DMSO. The plate is then incubated for 1 hour at room temperature. Just before use, working stocks of donor and acceptor beads from the AlphaScreen PY20 Detection Kit (PerkinElmer, Cat#676601M) are prepared in 25 mM Hepes pH 7.5, pH 7.4, 100 mM EDTA.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 415.83, ALogP 4.5, HBA 5, HBD 2, PSA 75.72, QED 0.45
Compound (SMILES): Clc1cnc2[nH]cc(Cc3ccc(NCc4ccc(Cl)nc4)nc3)c2c1
InChIKey: IHUPHYFSKVFFFO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Enzyme Assay: CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, where inhibition of metabolism of a known substrate leads to a decrease in the fluorescence of the metabolized product. The fluorescence of the product is monitored as a function of compound concentration.Compounds are dissolved in DMSO to a concentration of 100 mM. These are diluted 1 uL into 82 uL of acetonitrile. An 11 uL aliquot of this solution is then added to 204 uL of cofactor mix (1.3% NADPH Regeneration system Solution A, 1.04% NADPH Regeneration system Solution B from BD Biosciences, 5% acetonitrile and 0.05% DMSO). These are then serially diluted 1:1 (160 uL to 160 uL co-factor mix) for a total of 10 points. A 10 uL aliquot of this final mixture is dispensed into 384 well assay plates.
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.27, ALogP 4.86, HBA 4, HBD 2, PSA 66.49, QED 0.48
Compound (SMILES): Fc1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1
InChIKey: QXPPFGDYXVBPPQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Biochemical Assay: In one assay the biochemical activity IC50 values are determined with respect to inhibition of Flt-3 kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested, dissolved in DMSO (1 uL), are added to a white 384-well plate (Costar #3705). Working stocks of Flt-3 kinase (Invitrogen), biotin-(E4Y)10 substrate (Upstate Biotech, Cat#12-440), and ATP (Sigma, Cat#A-3377) are prepared in 25 mM Hepes pH 7.5, 5 mM MgCl2, 5 mM MnCl2, 1 mM DTT, and 0.01% Tween-20. All components are added to the 384-well plate for a final concentration of 1 ng/well Flt-3, 30 nM biotin-(E4Y)10 and 100 uM ATP in a volume of 20 uL. Each sample is at 5% DMSO. The plate is then incubated for 1 hour at room temperature. Just before use, working stocks of donor and acceptor beads from the AlphaScreen PY20 Detection Kit (PerkinElmer, Cat#676601M) are prepared in 25 mM Hepes pH 7.5, pH 7.4, 100 mM EDTA.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 367.82, ALogP 4.35, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C#N)cc23)c(F)n1
InChIKey: ADVBAMJDBQBHCU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition Enzyme Assay: CYP (Cytochrome P450) enzymes are the major drug metabolizing enzymes present in the liver. The inhibition of CYP enzyme activity (IC50) for each of CYP1A2, CYP2C19, CYP2C9, CYP2D6, CYP3A4(BFC) and CYP3A4(BQ) is determined for compounds, where inhibition of metabolism of a known substrate leads to a decrease in the fluorescence of the metabolized product. The fluorescence of the product is monitored as a function of compound concentration.Compounds are dissolved in DMSO to a concentration of 100 mM. These are diluted 1 uL into 82 uL of acetonitrile. An 11 uL aliquot of this solution is then added to 204 uL of cofactor mix (1.3% NADPH Regeneration system Solution A, 1.04% NADPH Regeneration system Solution B from BD Biosciences, 5% acetonitrile and 0.05% DMSO). These are then serially diluted 1:1 (160 uL to 160 uL co-factor mix) for a total of 10 points. A 10 uL aliquot of this final mixture is dispensed into 384 well assay plates.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.4, ALogP 3.71, HBA 6, HBD 2, PSA 99.51, QED 0.47
Compound (SMILES): CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: BNVPFDRNGHMRJS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1 Induced Monocyte MCP-1 Expression Cell Based Assay: Representative compounds of the present invention were additionally tested in an in vitro assay measuring inhibition of CSF-1 induced monocyte MCP-1 expression, as described briefly below.Human monocytes were isolated from the blood of three donors by negative selection using RosetteSep® human monocyte enrichment cocktail from StemCell Technologies (Cat. #15068). Monocytes (1×105/well) were cultured in 96 well polypropylene plates (Corning 3790) with Roswell Park Memorial Institute (RPMI) 1640 media containing 10% heat-inactivated fetal bovine serum and 1% Penicillin-Streptomycin, Liquid (complete media). Cultures were adjusted to contain graded concentrations (0.33 to 0.000151 micromolar or zero micromolar) of test compound and 10 ng/mL human CSF-1. Conditioned media were harvest after approximately eighteen hours of culture and assayed for MCP-1 protein using a specific ELISA.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 461.61, ALogP 5.97, HBA 5, HBD 2, PSA 103.69, QED 0.58
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: ACPNTFIHYLLTHQ-QUKXJIHKSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10 by four different compounds (#53, #111, #123 & Z-DEVD-FMK used as a prodrug: z-D(OMe)E(OMe)VD(OMe)FMK (comparison control compound, SM Biochemicals LLC, Cat# SMFMK003)) and their respective IC50 values were determined using a fluorometric enzymatic assay (Active Recombinant Caspase Set IV (BioVision, Cat# K233-10-25) and Caspase Fluorometric Substrate Set II Plus (BioVision, Cat# K137-9-25)) on a Flexstation 3x (Molecular Devices). In brief, each compound was serially diluted for a final test concentration range of 0.1 nM to 3.3 uM (10-point titration). Each active recombinant Caspase (Active Recombinant Caspase Set IV (BioVision, Cat# K233-10-25)) was added to the respective wells of the 96-well High Efficiency plates (Molecular Devices, Cat#75-000-0005), followed by the addition of the diluted test compounds. DMSO (Final=1%) or Z-VAD-FMK (Caspase-Family Inhibitor, Z-VAD-FMK (BioVision, Cat#1010-100).
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 674.73, ALogP 1.27, HBA 9, HBD 6, PSA 234.37, QED 0.14
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)C2CCC(NC(C)=O)C2)c1
InChIKey: FUMJKSZLZJFCAQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: In Vitro Kinase Inhibition Assay: In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well).
Measurement: IC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 371.41, ALogP 3.14, HBA 4, HBD 2, PSA 80.32, QED 0.85
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: ACPNTFIHYLLTHQ-QUKXJIHKSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 674.73, ALogP 1.27, HBA 9, HBD 6, PSA 234.37, QED 0.14
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: ACPNTFIHYLLTHQ-QUKXJIHKSA-N
Target: Caspase-10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92851
Assay: Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10 by four different compounds (#53, #111, #123 & Z-DEVD-FMK used as a prodrug: z-D(OMe)E(OMe)VD(OMe)FMK (comparison control compound, SM Biochemicals LLC, Cat# SMFMK003)) and their respective IC50 values were determined using a fluorometric enzymatic assay (Active Recombinant Caspase Set IV (BioVision, Cat# K233-10-25) and Caspase Fluorometric Substrate Set II Plus (BioVision, Cat# K137-9-25)) on a Flexstation 3x (Molecular Devices). In brief, each compound was serially diluted for a final test concentration range of 0.1 nM to 3.3 uM (10-point titration). Each active recombinant Caspase (Active Recombinant Caspase Set IV (BioVision, Cat# K233-10-25)) was added to the respective wells of the 96-well High Efficiency plates (Molecular Devices, Cat#75-000-0005), followed by the addition of the diluted test compounds. DMSO (Final=1%) or Z-VAD-FMK (Caspase-Family Inhibitor, Z-VAD-FMK (BioVision, Cat#1010-100).
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 674.73, ALogP 1.27, HBA 9, HBD 6, PSA 234.37, QED 0.14
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: In Vitro Kinase Inhibition Assay: In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well).
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of ABL2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: ACPNTFIHYLLTHQ-QUKXJIHKSA-N
Target: Caspase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P55211
Assay: Fluorometric Enzymatic Assay: The inhibition of the activity of Caspase-1 to -10 by four different compounds (#53, #111, #123 & Z-DEVD-FMK used as a prodrug: z-D(OMe)E(OMe)VD(OMe)FMK (comparison control compound, SM Biochemicals LLC, Cat# SMFMK003)) and their respective IC50 values were determined using a fluorometric enzymatic assay (Active Recombinant Caspase Set IV (BioVision, Cat# K233-10-25) and Caspase Fluorometric Substrate Set II Plus (BioVision, Cat# K137-9-25)) on a Flexstation 3x (Molecular Devices). In brief, each compound was serially diluted for a final test concentration range of 0.1 nM to 3.3 uM (10-point titration). Each active recombinant Caspase (Active Recombinant Caspase Set IV (BioVision, Cat# K233-10-25)) was added to the respective wells of the 96-well High Efficiency plates (Molecular Devices, Cat#75-000-0005), followed by the addition of the diluted test compounds. DMSO (Final=1%) or Z-VAD-FMK (Caspase-Family Inhibitor, Z-VAD-FMK (BioVision, Cat#1010-100).
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 674.73, ALogP 1.27, HBA 9, HBD 6, PSA 234.37, QED 0.14
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: In Vitro Kinase Inhibition Assay: In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of ACVR1B (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: ACPNTFIHYLLTHQ-QUKXJIHKSA-N
Target: Caspase-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51878
Assay: Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound 48, compound 57, compound 88 toward caspase-1 (pro-inflammatory group), caspase-5 (group I), caspase-9 (group II) and caspase-3 and caspase-7 (group III) was evaluated by using fluorometric methods using the Caspase-1, -3, -5, -7, -9 Inhibitor Drug Screening Kit (Catalog #: K151-100, K153-100, K155-100/K157-100, K159-100 respectively, BioVision). Briefly, using instructions of the manufacturer, a wide range of different concentrations of the compound: 3333, 1000, 333, 100, 33, 10, 3, and 1 nM (final concentration) was added directly to the reaction mixtures containing the substrate and the enzyme in a final volume of 10 ul. After a 30-minute incubation at 37 C., the liberation of AFC was measured as an endpoint assay using the Flexstation3 (Molecular Devices) with an excitation wavelength of 400 nm and an emission wavelength of 505 nm. The level of inhibition of caspase-1, -3, -5, -7, -9 activity was determined by comparison.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 674.73, ALogP 1.27, HBA 9, HBD 6, PSA 234.37, QED 0.14
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00526
Assay: In Vitro Kinase Inhibition Assay: In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well).
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of ADRBK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: ACPNTFIHYLLTHQ-QUKXJIHKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition Assay: To test the efficacy of caspase-3 inhibitors at the cellular level, the ability of selected compounds to inhibit the proteolytic cleavage of PARP (poly ADP-ribose polymerase) was evaluated in live Hela cells.Briefly, in this assay Hela cells are seeded in 96 well plates and incubated for 4 hours with staurosporine, a well characterized inducer of apoptosis, alone or together with different concentrations of compound (50, 25, 10 and 3 uM). After formaldehyde-based fixation, the cells are stained with a fluorescein-labeled anti-cleaved PARP antibody (Cell signaling, Cat#: 9547) and counterstained with Hoechst33342 (Invitrogen, Cat#: H3570) to mark all nuclei.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 674.73, ALogP 1.27, HBA 9, HBD 6, PSA 234.37, QED 0.14
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: In Vitro Kinase Inhibition Assay: In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35626
Assay: Inhibition of ADRBK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Kinase Inhibition Assay: In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well).
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-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 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: In Vitro Kinase Inhibition Assay: In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well).
Measurement: IC50 = 903 nM (pChEMBL 6.039999961853027)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of AKT3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA Polymerase 2 CTD phosphorylation at Ser2 residues measured after 6 hrs by immunofluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Inhibition of AMPK_A1/B1/G1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPK_A2/B1/G1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 in human MV4-11 cells assessed as decrease in RNAP2 phosphorylation at Ser2 by western blot analysis
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(NC(=O)[C@H]2CCC[C@@H](NC(C)=O)C2)c1
InChIKey: QNWXRLPZIFMTBK-DOTOQJQBSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 385.44, ALogP 3.53, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: Inhibition of BRSK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-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 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: Inhibition of CAMK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of CAMK1D (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of CAMK2A (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13554
Assay: Inhibition of CAMK2B (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of CAMK2D (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of CAMK4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of CDC42_BPA (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S2
Assay: Inhibition of CDC42_BPB (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/CyclinB (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5_p25 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5_p35 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CyclinH/MNAT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CyclinT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHEK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of CHUK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-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 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Inhibition of CSNK1A1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CSNK1D (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CSNK1E (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of CSNK1G1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: Inhibition of CSNK1G2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: Inhibition of CSNK1G3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1
InChIKey: NSMOZFXKTHCPTQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.41, ALogP 4.15, HBA 5, HBD 2, PSA 75.72, QED 0.48