lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Binding constant for CDKL2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Cyclin-dependent kinase-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92772
Assay: Binding constant for CDKL2 kinase domain
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWQ3
Assay: Binding constant for BRSK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase BRSK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWQ3
Assay: Binding constant for BRSK2 kinase domain
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWQ3
Assay: Binding constant for BRSK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWQ3
Assay: Binding constant for BRSK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Serine/threonine-protein kinase BRSK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWQ3
Assay: Binding constant for BRSK2 kinase domain
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Myosin-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P35580
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Binding constant for TNK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Binding constant for TNK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Binding constant for TNK1 kinase domain
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Binding constant for TNK1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Non-receptor tyrosine-protein kinase TNK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13470
Assay: Binding constant for TNK1 kinase domain
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Myosin-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z406
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Binding constant for CLK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Binding constant for CLK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Binding constant for CLK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Binding constant for CLK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Binding constant for CLK3 kinase domain
Measurement: Kd = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding constant for CLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding constant for CLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding constant for CLK2 kinase domain
Measurement: Kd = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding constant for CLK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding constant for CLK2 kinase domain
Measurement: Kd = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Myosin light chain kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q32MK0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding constant for PLK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding constant for PLK3 kinase domain
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding constant for PLK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding constant for PLK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Binding constant for PLK3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: RNA cytidine acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0A0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3 kinase domain
Measurement: Kd = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3 kinase domain
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3 kinase domain
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3 kinase domain
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0J0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835H) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835H) kinase domain
Measurement: Kd = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835H) kinase domain
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835H) kinase domain
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835H) kinase domain
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835Y) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835Y) kinase domain
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835Y) kinase domain
Measurement: Kd = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835Y) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(D835Y) kinase domain
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(ITD) kinase domain
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Serine/threonine-protein kinase Nek3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51956
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(K663Q) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(K663Q) kinase domain
Measurement: Kd = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(K663Q) kinase domain
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(K663Q) kinase domain
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(K663Q) kinase domain
Measurement: Kd = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Serine/threonine-protein kinase Nek7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX7
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(N841I) kinase domain
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Serine/threonine-protein kinase Nek9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TD19
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(R834Q) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(R834Q) kinase domain
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(R834Q) kinase domain
Measurement: Kd = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(R834Q) kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding constant for FLT3(R834Q) kinase domain
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Serine/threonine-protein kinase NLK (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBE8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Binding constant for CDKL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Binding constant for CDKL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Binding constant for CDKL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Binding constant for CDKL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Cyclin-dependent kinase-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00532
Assay: Binding constant for CDKL1 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding constant for DRAK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding constant for DRAK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding constant for DRAK2 kinase domain
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding constant for DRAK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding constant for DRAK2 kinase domain
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Binding constant for ACVR1B kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Binding constant for ACVR1B kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Binding constant for ACVR1B kinase domain
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Binding constant for ACVR1B kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Binding constant for ACVR1B kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding constant for ALK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding constant for ALK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding constant for ALK kinase domain
Measurement: Kd = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding constant for ALK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding constant for ALK kinase domain
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Obg-like ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTK5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Binding constant for BMPR1A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Binding constant for BMPR1A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Binding constant for BMPR1A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Binding constant for BMPR1A kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Binding constant for BMPR1A kinase domain
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Dynamin-like GTPase OPA1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O60313
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding constant for BRAF kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36
Compound (SMILES): C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: ZHJGWYRLJUCMRT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding constant for BRAF kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 543.62, ALogP 5.09, HBA 7, HBD 1, PSA 76.62, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.Cl
InChIKey: MVPKLZHNOLVZAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding constant for BRAF kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 3.76, HBA 5, HBD 2, PSA 105.12, QED 0.68
Compound (SMILES): COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
InChIKey: SHPFDGWALWEPGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding constant for BRAF kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 480.55, ALogP 5.39, HBA 8, HBD 2, PSA 103.83, QED 0.35
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
InChIKey: YYLKKYCXAOBSRM-JXMROGBWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding constant for BRAF kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 332.41, ALogP 2.78, HBA 3, HBD 2, PSA 61.02, QED 0.78
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OCCO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HKVAMNSJSFKALM-GKUWKFKPSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 958.24, ALogP 6.2, HBA 14, HBD 3, PSA 204.66, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
InChIKey: WJEOLQLKVOPQFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding constant for BRAF(V600E) kinase domain
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 498.66, ALogP 5.26, HBA 7, HBD 2, PSA 73.39, QED 0.36