lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.68, ALogP 3.99, HBA 10, HBD 2, PSA 123.66, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: QQHSTSLAVGUPKP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.71, ALogP 4.38, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)NC(C)(C)C
InChIKey: KZRDVFBPXXGSPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 509.66, ALogP 3.03, HBA 9, HBD 3, PSA 126.46, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)CC(C)(C)C
InChIKey: QUFURWJAQILIFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 508.67, ALogP 3.48, HBA 9, HBD 2, PSA 114.43, QED 0.48
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: VWDNDBICKRVFCP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.65, ALogP 3.72, HBA 9, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: DPZGKYJHTOSMIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 480.62, ALogP 3.45, HBA 9, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)O)cc3)c3c(N)ncnc32)CC1
InChIKey: CRKBRAMRALUIEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.52, ALogP 1.73, HBA 8, HBD 2, PSA 113.4, QED 0.59
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: NJKRMPNUGZAMJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.63, ALogP 2.99, HBA 9, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1CC(=O)OC(C)(C)C
InChIKey: BAIXSQGNLALLTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 509.66, ALogP 2.99, HBA 10, HBD 1, PSA 111.63, QED 0.46
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of recombinant human N-terminal GST-tagged EPHA2 cytoplasmic domain (572 to 976 residues) expressed in baculovirus expression system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (445 to 753 residues) (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q3UQU0
Assay: Inhibition of BRD9 in mouse RN2 cells assessed as decrease in cell proliferation by cell titer glow assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Inhibition of ACVR2B (unknown origin)
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.68, ALogP 3.99, HBA 10, HBD 2, PSA 123.66, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: QQHSTSLAVGUPKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.71, ALogP 4.38, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: VWDNDBICKRVFCP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.65, ALogP 3.72, HBA 9, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: NJKRMPNUGZAMJN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.63, ALogP 2.99, HBA 9, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human N-terminal GST-tagged FAK cytoplasmic domain (376 to 1052 residues) expressed in baculovirus expression system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH using amodiaquine as substrate measured within 2.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes in presence of NADPH using amodiaquine as substrate measured within 2.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 536.68, ALogP 3.99, HBA 10, HBD 2, PSA 123.66, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: QQHSTSLAVGUPKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.71, ALogP 4.38, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: VWDNDBICKRVFCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.65, ALogP 3.72, HBA 9, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: NJKRMPNUGZAMJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.63, ALogP 2.99, HBA 9, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of recombinant full length human N-terminal GST-tagged YES (1 to 543 residues) expressed in baculovirus expression system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 (unknown origin)
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH using diclofenac as substrate measured within 2.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH using diclofenac as substrate measured within 2.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 536.68, ALogP 3.99, HBA 10, HBD 2, PSA 123.66, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: QQHSTSLAVGUPKP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 550.71, ALogP 4.38, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: VWDNDBICKRVFCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.65, ALogP 3.72, HBA 9, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: NJKRMPNUGZAMJN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 479.63, ALogP 2.99, HBA 9, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant full length human N-terminal GST-tagged SRC (1 to 536 residues) expressed in baculovirus expression system
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH using mephenytoin as substrate measured within 2.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH using mephenytoin as substrate measured within 2.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 419.54, ALogP 2.23, HBA 8, HBD 2, PSA 104.78, QED 0.49
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: RAJLVDVCHMUAEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 536.68, ALogP 3.99, HBA 10, HBD 2, PSA 123.66, QED 0.46
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N4CCCCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: QQHSTSLAVGUPKP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 550.71, ALogP 4.38, HBA 10, HBD 2, PSA 123.66, QED 0.44
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1ccccc1
InChIKey: VWDNDBICKRVFCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 500.65, ALogP 3.72, HBA 9, HBD 2, PSA 97.36, QED 0.36
Compound (SMILES): CN(C)C1CCN(CCn2nc(-c3ccc(CC(=O)OC(C)(C)C)cc3)c3c(N)ncnc32)CC1
InChIKey: NJKRMPNUGZAMJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 479.63, ALogP 2.99, HBA 9, HBD 1, PSA 102.4, QED 0.52
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH using midazolam as substrate measured within 2.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C
InChIKey: BJFSUDWKXGMUKA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH using midazolam as substrate measured within 2.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: QZCWPDPWSBOTEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.51, ALogP 2.41, HBA 7, HBD 1, PSA 76.1, QED 0.73
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: AKSZNKRUJCTEIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 393.54, ALogP 2.66, HBA 7, HBD 1, PSA 76.1, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(CCN3CCC(CCN(C)C)CC3)c3ncnc(N)c23)cc1
InChIKey: CDBACQLZGUZJLV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Kinase Screening Assay: Compound IC50 values were determined from 10-point, 1:3 dilution curves starting at either 100 μM or 10 μM with 10 μM ATP, by Reaction Biology Corp. For the whole kinome screen compounds were screened against 340 wild type kinases at a single dose of 1 μM, in duplicate, with 10 μM of ATP by Reaction Biology Corp. The data was averaged and plotted as percentage enzyme activity relative to DMSO, as negative control, using DiscoverRX TREEspot software.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 407.57, ALogP 3.05, HBA 7, HBD 1, PSA 76.1, QED 0.65