lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ncccn5)cc4s3)o2)CC1
InChIKey: HSOAVKBFKJASCE-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 417.45, ALogP 2.44, HBA 9, HBD 1, PSA 130.48, QED 0.51
Compound (SMILES): N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccc(Cl)cn5)cc4s3)o2)CC1
InChIKey: LNNICEBHPVCUDS-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.91, ALogP 3.7, HBA 8, HBD 1, PSA 117.59, QED 0.48
Compound (SMILES): N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccc(F)s5)cc4s3)o2)CC1
InChIKey: NYBJHCXLZNGBFH-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.5, ALogP 3.85, HBA 8, HBD 1, PSA 104.7, QED 0.49
Compound (SMILES): Cc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2F)s1
InChIKey: BHGVIAIKPULVBC-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.52, ALogP 4.16, HBA 8, HBD 1, PSA 104.7, QED 0.47
Compound (SMILES): N#CC1(NC(=O)Cc2nnc(Cc3nc4cnc(-c5ccccc5)cc4s3)o2)CC1
InChIKey: DENXUNUKAHOQIN-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 416.47, ALogP 3.05, HBA 8, HBD 1, PSA 117.59, QED 0.51
Compound (SMILES): N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccc(Cl)cc5)c(F)c4s3)o2)CC1
InChIKey: DWVMLTWOTMSASI-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 467.91, ALogP 4.44, HBA 7, HBD 1, PSA 104.7, QED 0.45
Compound (SMILES): Cc1ccc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3n2)s1
InChIKey: LEWTZXWKUFEKCC-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.52, ALogP 3.42, HBA 9, HBD 1, PSA 117.59, QED 0.49
Compound (SMILES): N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5)c(Cl)c4s3)o2)CC1
InChIKey: HLZABCIAWLRUMM-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 449.92, ALogP 4.31, HBA 7, HBD 1, PSA 104.7, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3n2)cn1
InChIKey: FUZUIGGFPOWEBL-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.46, ALogP 1.78, HBA 10, HBD 1, PSA 135.41, QED 0.5
Compound (SMILES): Cn1cc(-c2ccc3nc(Cc4nnc(CC(=O)NC5(C#N)CC5)o4)sc3c2Cl)cn1
InChIKey: VLBWDZDTVIVYQA-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.92, ALogP 3.04, HBA 9, HBD 1, PSA 122.52, QED 0.48
Compound (SMILES): COc1cc(-c2cnn(C)c2)cc2sc(Cc3nnc(CC(=O)NC4(C#N)CC4)o3)nc12
InChIKey: SJWWRVJJAVAZGB-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 449.5, ALogP 2.39, HBA 10, HBD 1, PSA 131.75, QED 0.45
Compound (SMILES): N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccc(Cl)s5)c(F)c4s3)o2)CC1
InChIKey: XYNKTIHVCIHKLX-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition Assay: After the present compound dissolved in DMSO was added to become 0.5% DMSO to the reaction buffer consisting of 20 mM tris hydrochloric acid (pH7.4), bovine serum albumin (0.5%), calcium chloride (4 mM), sodium chloride (150 mM) and human HDL (2 mg/ml), the EL enzyme was added (total volume was 20 μl). After 4-hour reaction at 37 C., non-esterified fatty acid (NEFA) generated from HDL by EL was measured with a commercially available assay kit and the amount of NEFA was used as an index of enzyme activity. Considering the enzyme activity without the inhibitor as a control value, the inhibition rate of each concentration of the present compound was calculated, and 50% inhibitory concentration (IC50 value) was calculated from an inhibition curve.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.94, ALogP 4.51, HBA 8, HBD 1, PSA 104.7, QED 0.44
Compound (SMILES): OC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(F)cc2)cn1
InChIKey: XJXWVRYXVARTIL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v. Pooled human liver microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 5 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 5 mM. Separate stock solutions of each substrate were prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution.
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 446.38, ALogP 4.44, HBA 5, HBD 1, PSA 63.83, QED 0.45
Compound (SMILES): OC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIKey: MSRICOSVBSYAJO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition Assay: Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v. Pooled human liver microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 5 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 5 mM. Separate stock solutions of each substrate were prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 526.41, ALogP 5.24, HBA 6, HBD 1, PSA 73.06, QED 0.32
Compound (SMILES): OC(Cn1cncn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cn1
InChIKey: JJHAQEOFFYLRAX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition Assay: Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v. Pooled human liver microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 5 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 5 mM. Separate stock solutions of each substrate were prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 512.39, ALogP 5.2, HBA 6, HBD 1, PSA 73.06, QED 0.35
Compound (SMILES): c1ccc2sc(-c3cn[nH]c3NCCc3cnc[nH]3)nc2c1
InChIKey: SKFIGKZRFZMUKR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.39, ALogP 3.06, HBA 5, HBD 3, PSA 82.28, QED 0.53
Compound (SMILES): CNc1[nH]ncc1-c1nc2ccccc2s1
InChIKey: AANHASOUOVPYBV-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted to Costar serocluster plates maintaining the same plate layout. All assay mixtures consisted of the following volumes: 5 uL diluted compound, 10 uL target enzyme preparation, 1 uL substrate, 5 uL assay ATP. From each assay mixture, 10 uL of assay mixture was spotted onto Millipore Multiscreen-PH opaque plates and washed twice for 10 minutes in 1% phosphoric acid. The plates were dried at 40 C. for 30 minutes, then substrate-phosphate complexes were quantitated by scintillation counting. These Millipore plates are in a 96-well format with immobilized P81 phosphocellulose membranes in the wells. Both the phosphorylated and non-phosphorylated form of the substrate bind to the membrane while ATP (unincorporated phosphate) is removed by subsequent wash steps.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 230.3, ALogP 2.73, HBA 4, HBD 2, PSA 53.6, QED 0.71
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(F)c(CO)cc2s1
InChIKey: IIKBSVJXNRIRLB-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 278.31, ALogP 2.21, HBA 5, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(CO)ccc2s1
InChIKey: XTFSZJMZNLOHCZ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 260.32, ALogP 2.07, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(CO)cc2s1
InChIKey: ULALTYCGJZSKAB-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 260.32, ALogP 2.07, HBA 5, HBD 3, PSA 87.82, QED 0.66
Compound (SMILES): c1ccc2sc(-c3cn[nH]c3)nc2c1
InChIKey: FIDWSDWHERQYDU-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 201.25, ALogP 2.69, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc2nc(-c3cn[nH]c3)sc2c1
InChIKey: PMLPUDHASUGHLR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.33, ALogP 1.33, HBA 5, HBD 2, PSA 101.73, QED 0.74
Compound (SMILES): Nc1[nH]ncc1-c1nc2cc(F)c(S(N)(=O)=O)cc2s1
InChIKey: MJSWBRWBMZMVTH-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.34, ALogP 1.06, HBA 6, HBD 3, PSA 127.75, QED 0.65
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2c(F)c(F)c(F)c(S(N)(=O)=O)c2s1
InChIKey: SJZFSDRSUJHBEQ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 363.35, ALogP 1.64, HBA 6, HBD 3, PSA 127.75, QED 0.6
Compound (SMILES): COC(=O)c1cc2sc(-c3c(N)n[nH]c3C)nc2cc1F
InChIKey: UKMWNGBPFOCSTQ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 306.32, ALogP 2.5, HBA 6, HBD 2, PSA 93.89, QED 0.71
Compound (SMILES): CNS(=O)(=O)c1cc2sc(-c3c(N)n[nH]c3C)nc2cc1F
InChIKey: SHKIYJISKVCPPR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 341.39, ALogP 1.62, HBA 6, HBD 3, PSA 113.76, QED 0.67
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(C(=O)O)cc2s1
InChIKey: RVGKCCVUQDDNPV-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 274.31, ALogP 2.28, HBA 5, HBD 3, PSA 104.89, QED 0.66
Compound (SMILES): COC(=O)c1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
InChIKey: ZFENCOLQOBJLNZ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 288.33, ALogP 2.36, HBA 6, HBD 2, PSA 93.89, QED 0.71
Compound (SMILES): CNS(=O)(=O)c1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
InChIKey: AVXBZMGJOBYYHF-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 323.4, ALogP 1.49, HBA 6, HBD 3, PSA 113.76, QED 0.68
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc3nc(-c4c(N)n[nH]c4C)sc3c2)nc(C)n1
InChIKey: NXOKMLMOERIJIN-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 415.5, ALogP 2.78, HBA 8, HBD 3, PSA 139.54, QED 0.47
Compound (SMILES): COC(=O)c1cccc2nc(-c3c(N)n[nH]c3C)sc12
InChIKey: IKOJEQSDJHXFQW-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 288.33, ALogP 2.36, HBA 6, HBD 2, PSA 93.89, QED 0.71
Compound (SMILES): Cc1[nH]ncc1-c1nc2ccccc2s1
InChIKey: PPOOTNRMCWWUBN-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 215.28, ALogP 2.99, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): Oc1ccccc1-c1n[nH]cc1-c1nc2ccccc2s1
InChIKey: MDVYGCZOBAARMZ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 293.35, ALogP 4.06, HBA 4, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): Nc1ccc2nc(-c3cn[nH]c3N)sc2c1
InChIKey: HGNBEIZSJKIPRI-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 231.28, ALogP 1.85, HBA 5, HBD 3, PSA 93.61, QED 0.56
Compound (SMILES): CNS(=O)(=O)c1ccc2nc(-c3cn[nH]c3N)sc2c1
InChIKey: BAXRUUPFRCMUFH-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 309.38, ALogP 1.18, HBA 6, HBD 3, PSA 113.76, QED 0.67
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2c(F)cc(S(N)(=O)=O)cc2s1
InChIKey: FUDLGGGXXSVQGI-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 327.37, ALogP 1.36, HBA 6, HBD 3, PSA 127.75, QED 0.65
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2c(S(=O)(=O)NCCO)c(F)ccc2s1
InChIKey: QAILLNFYMHQEKZ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.42, ALogP 0.99, HBA 7, HBD 4, PSA 133.99, QED 0.53
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(F)c(S(N)(=O)=O)cc2s1
InChIKey: VBUGCZILHWRGPF-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.37, ALogP 1.36, HBA 6, HBD 3, PSA 127.75, QED 0.65
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(F)c(S(=O)(=O)NCCO)cc2s1
InChIKey: FPJDFJGMHIJACK-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 371.42, ALogP 0.99, HBA 7, HBD 4, PSA 133.99, QED 0.53
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(F)c(S(=O)(=O)NCc3ccncc3)cc2s1
InChIKey: AYMNDSCQMZZEPC-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 418.48, ALogP 2.59, HBA 7, HBD 3, PSA 126.65, QED 0.46
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2cc(O)ccc2s1
InChIKey: DXZQRFSKAGSMFH-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 246.29, ALogP 2.28, HBA 5, HBD 3, PSA 87.82, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1ccc2sc(-c3c(N)n[nH]c3C)nc2c1
InChIKey: APFBVXINUQILDJ-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 323.4, ALogP 1.49, HBA 6, HBD 3, PSA 113.76, QED 0.68
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(C(N)=O)cc2s1
InChIKey: LDAKZUPMVFBRML-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 273.32, ALogP 1.68, HBA 5, HBD 3, PSA 110.68, QED 0.66
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(N)(=O)=O)cc2s1
InChIKey: NIINYWZQSXMXEO-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 309.38, ALogP 1.22, HBA 6, HBD 3, PSA 127.75, QED 0.66
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCO)cc2s1
InChIKey: XWHGEQWOGJBXQD-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.43, ALogP 0.85, HBA 7, HBD 4, PSA 133.99, QED 0.54
Compound (SMILES): COCCNS(=O)(=O)c1ccc2nc(-c3c(N)n[nH]c3C)sc2c1
InChIKey: PNQOYNMYOTZCIN-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.46, ALogP 1.5, HBA 7, HBD 3, PSA 122.99, QED 0.57
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2s1
InChIKey: LUNYYEXOAPOJPI-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 417.49, ALogP 3.19, HBA 6, HBD 3, PSA 113.76, QED 0.46
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3cccs3)cc2s1
InChIKey: IHWLUXQMMBSSGE-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 419.56, ALogP 3.16, HBA 7, HBD 3, PSA 113.76, QED 0.44
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2s1
InChIKey: PMUYYPUEULQCHH-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.95, ALogP 3.71, HBA 6, HBD 3, PSA 113.76, QED 0.44
Compound (SMILES): COc1ccc(CNS(=O)(=O)c2ccc3nc(-c4c(N)n[nH]c4C)sc3c2)cc1
InChIKey: KIQPZXXFPRZTBR-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 429.53, ALogP 3.06, HBA 7, HBD 3, PSA 122.99, QED 0.43
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccccc3)cc2s1
InChIKey: ZWAUWWBFABDNNP-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.5, ALogP 3.06, HBA 6, HBD 3, PSA 113.76, QED 0.48
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3ccccc3)cc2s1
InChIKey: HBUGKJYZXBEZRC-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.53, ALogP 3.1, HBA 6, HBD 3, PSA 113.76, QED 0.45
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3ccc(N)cc3)cc2s1
InChIKey: UBMKFDLHHZYUII-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.54, ALogP 2.68, HBA 7, HBD 4, PSA 139.78, QED 0.35
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCN3CCOCC3)cc2s1
InChIKey: ZTXBWQWZMYZJIU-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 422.54, ALogP 1.19, HBA 8, HBD 3, PSA 126.23, QED 0.54
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2s1
InChIKey: WNAMZFOXKDMWAL-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.4, ALogP 2.42, HBA 6, HBD 3, PSA 113.76, QED 0.63
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCc3cnc[nH]3)cc2s1
InChIKey: UQABEPHRNVJBGK-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.49, ALogP 1.82, HBA 7, HBD 4, PSA 142.44, QED 0.39
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccc(N)cc3)cc2s1
InChIKey: GTWUALXHYHDTPW-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.52, ALogP 2.64, HBA 7, HBD 4, PSA 139.78, QED 0.37
Compound (SMILES): Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccncc3)cc2s1
InChIKey: BPOYLASJFDENBE-UHFFFAOYSA-N
Target: Scaffold protein ILK (SINGLE PROTEIN), Homo sapiens
UniProt: Q13418
Assay: Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculovirus infected insect Hi5 cells using CKRRRLASLR-amide as substrate after 15 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.49, ALogP 2.45, HBA 7, HBD 3, PSA 126.65, QED 0.47
Compound (SMILES): CNc1nc(Nc2cc(OC)c(-c3c(C)nn(C)c3C)cc2Cl)ncc1C(F)(F)F
InChIKey: CYXKZCMPIOHHIX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.86, ALogP 4.96, HBA 7, HBD 2, PSA 76.89, QED 0.58
Compound (SMILES): CNc1nc(Nc2ccc(-c3ccnn3C)cc2OC)ncc1C(F)(F)F
InChIKey: KVYXOOIQSIRKGI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.36, ALogP 3.69, HBA 7, HBD 2, PSA 76.89, QED 0.71
Compound (SMILES): CNc1nc(Nc2ccc(-c3c(C)noc3C)cc2OC)ncc1C(F)(F)F
InChIKey: QMMNJWHYHQHDNT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 393.37, ALogP 4.56, HBA 7, HBD 2, PSA 85.1, QED 0.66
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnnn3)cc2OC)ncc1C(F)(F)F
InChIKey: AQHSOZLHYMNRDO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.31, ALogP 2.27, HBA 9, HBD 2, PSA 102.67, QED 0.71
Compound (SMILES): CNc1nc(Nc2cc(OC)c(-c3ccnn3C)cc2Cl)ncc1C(F)(F)F
InChIKey: IKVNMJWGLXDDBU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 412.8, ALogP 4.34, HBA 7, HBD 2, PSA 76.89, QED 0.65
Compound (SMILES): CCNc1nc(Nc2cc(F)c(-c3nnc(C)o3)cc2OC)ncc1C(F)(F)F
InChIKey: IRVAJQJHJHEDGG-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.35, ALogP 4.18, HBA 8, HBD 2, PSA 97.99, QED 0.58
Compound (SMILES): CNc1nc(Nc2cc(F)c(-c3nnc(C)o3)cc2OC)ncc1C(F)(F)F
InChIKey: APWRCHXRKWSRBQ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.32, ALogP 3.79, HBA 8, HBD 2, PSA 97.99, QED 0.63
Compound (SMILES): CNc1nc(Nc2cc(OC)c(-c3nc(C)no3)cc2Cl)ncc1C(F)(F)F
InChIKey: OVHPMPUZCYNMPP-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.77, ALogP 4.3, HBA 8, HBD 2, PSA 97.99, QED 0.64
Compound (SMILES): CNc1nc(Nc2cc(OC)c(-c3cnn(C)c3)cc2Cl)ncc1C(F)(F)F
InChIKey: BMNUPQSMJLWJJD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Lanthascreen Binding Assay: This assay was used to determine a compound's potency in inhibiting activity of LRRK2 by determining, Kiapp, IC50, or percent inhibition values. In 384 well proxiplates F black, shallow well plates LRRK2, Eu-anti-GST-antibody, Alexa Fluor Kinase tracer 236 and test compound were incubated together. Binding of the Alexa Fluor tracer to a kinase was detected by addition of a Eu-labeled anti-GST antibody. Binding of the tracer and antibody to a kinase results in a high degree of FRET, whereas displacement of the tracer with a kinase inhibitor results in a loss of FRET.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.8, ALogP 4.34, HBA 7, HBD 2, PSA 76.89, QED 0.65