lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC1CCN(CCn2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: KUCNBQPAJZRQMJ-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 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 Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
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): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type FGFR3 (unknown origin)
Measurement: IC50 = 1.94 nM (pChEMBL 8.710000038146973)
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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH using dextromethorphan 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 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes in presence of NADPH using dextromethorphan as substrate measured within 2.5 mins by LC-MS/MS analysis
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
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 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 < 10 nM (pChEMBL 8)
Descriptors: MW 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of recombinant full length human N-terminal GST-tagged LCK (1 to 509 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 FGFR1 V561M mutant (unknown origin)
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
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 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 (unknown origin)
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to recombinant human His-tagged BRD9 (134 to 239 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-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 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: Inhibition of recombinant full length human N-terminal GST-tagged BRK (2 to 451 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 V564M mutant (unknown origin)
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
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), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin)
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
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: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to recombinant human His-tagged BRD7 (129 to 250 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-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 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant full length human N-terminal GST-tagged ABL (2 to 1130 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 V555M mutant (unknown origin)
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
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: Transcription initiation factor TFIID subunit 1-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZX4
Assay: Binding affinity to TAF1L (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
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: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 (unknown origin)
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-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 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 catalytic domain (306 to 648 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 FGFR1 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
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 adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to BAZ2B (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin)
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: GMPQGWXPDRNCBL-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 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (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 FGFR2 (unknown origin) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
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: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to KIAA1240 (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
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: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo assay (Promega, EOL-1 cell proliferation)) EUB0000004c BRD7
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
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 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 510.64, ALogP 3.46, HBA 10, HBD 2, PSA 123.66, QED 0.49
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant human N-terminal GST-tagged AKT1 catalytic domain (104 to 480 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) using TK as substrate incubated for 1 hr in presence of biotin/ATP by HTRF assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CREBBP (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd = 1000 nM (pChEMBL 6)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Affinity Phenotypic Cellular interaction (CellTiter-Glo assay  (Promega, EOL-1 cell proliferation)) EUB0000004c BRD9
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (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 FGFR2 V564F mutant (unknown origin)
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
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: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to BRPF1B (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd = 100 nM (pChEMBL 7)
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: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Affinity On-target Cellular interaction (Recovery After Photobleaching (FRAP) assay U2OS cells) EUB0000004c BRD7
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (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: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Binding affinity to TAF1 (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd = 100 nM (pChEMBL 7)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Affinity On-target Cellular interaction (Recovery After Photobleaching (FRAP) assay U2OS cells) EUB0000004c BRD9
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PKCzeta (1 to 592 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): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Binding affinity to FALZ (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd = 100 nM (pChEMBL 7)
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: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Affinity Biochemical interaction (Competition binding assay (DiscoverX)) EUB0000004c BRD7
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PKCalpha (1 to 351 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): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Binding affinity to CECR2 (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd = 1 nM (pChEMBL 9)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Affinity Biochemical interaction (Competition binding assay (DiscoverX)) EUB0000004c BRD9
Measurement: Kd = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PKCbeta1 (1 to 671 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): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd < 1 nM (pChEMBL 9)
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: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Selectivity interaction (Alpha Assay) EUB0000004c BRD7
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PKCbeta2 (1 to 673 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): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) assessed as dissociation constant by bromoKdselect analysis
Measurement: Kd < 1 nM (pChEMBL 9)
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: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Selectivity interaction (ITC) EUB0000004c BRD7
Measurement: Kd = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora kinase-A (1 to 403 residues) expressed in baculovirus expression system
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 336.38, ALogP 3.5, HBA 6, HBD 1, PSA 77, QED 0.62
Compound (SMILES): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Inhibition of BRD7 (unknown origin) using histone H3 K9/14/18/23Ac (1-28) peptide as substrate incubated for 60 mins by alpha-screen assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Selectivity interaction (Alpha Assay) EUB0000004c BRD9
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): COc1cc2ncccc2cc1NC(=O)c1csc2cncnc12
InChIKey: WANRGEOLLIFNBS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human N-terminal GST-tagged p38-alpha (9 to 352 residues) expressed in Escherichia coli 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): COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of amino terminal GST tagged BRD9 (aa 130-259 residues) (unknown origin) expressed in Escherichia coli using biotinylated histone H3 K9/14/18/23Ac (1-28) peptide as substrate incubated for 60 mins by alpha-screen assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Selectivity interaction (ITC) EUB0000004c BRD9
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to recombinant human His-tagged BRD9 (134 to 239 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
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: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Selectivity interaction (BromoKdELECT (DiscoverX)) EUB0000004c CECR2
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to recombinant human His-tagged BRD7 (129 to 250 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 121 nM (pChEMBL 6.920000076293945)
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: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Selectivity interaction (ITC) EUB0000004c CECR2
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD7 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Selectivity interaction (BromoKdELECT (DiscoverX)) EUB0000004c CREBBP
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD7 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
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: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Selectivity interaction (BromoKdELECT (DiscoverX)) EUB0000004c TAF1
Measurement: Kd = 3800 nM (pChEMBL 5.420000076293945)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD9 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Bromodomain-containing protein 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0E9
Assay: Inhibition of 6His-tagged BRD8 (unknown origin) Alpha screen assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of FAM-labeled BI-FAMb from N-terminal His TEV-tagged human recombinant BRD9 bromodomain expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRD7 bromodomain (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of NanoBRET BRD Tracer-02 from Nanoluc-fused BRD9 bromodomain (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) by TR-FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
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)cc(OC)c1CN(C)C
InChIKey: RBUYFHLQNPJMQM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) incubated for 1 hr in presence of fluorescein labeled tracer by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 2.68, HBA 6, HBD 0, PSA 56.59, QED 0.71
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
InChIKey: GKJCVYLDJWTWQU-CXLRFSCWSA-N
Target: TEL/KDR (CHIMERIC PROTEIN), Homo sapiens
UniProt: P41212
Assay: Inhibition of recombinant TEL/VEGFR2 (unknown origin) transduced in mouse BaF3 cells incubated for 48 hrs by Cell Titer Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.32, ALogP 4.76, HBA 6, HBD 2, PSA 88.85, QED 0.43
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCNC5)c4n3)nc2)CC1
InChIKey: GIAAALWHPIBJMG-LJQANCHMSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 457.59, ALogP 3.18, HBA 9, HBD 2, PSA 87.03, QED 0.47
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n(CCCO)c4n3)nc2)CC1
InChIKey: COWADZBACSGMBW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 446.56, ALogP 3.03, HBA 9, HBD 2, PSA 95.23, QED 0.45
Compound (SMILES): C[C@H]1CN(c2ccc(Nc3ncc4c5ccncc5n(CCCO)c4n3)nc2)CCN1
InChIKey: HFDRYTOEWXVZHD-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 418.51, ALogP 2.3, HBA 9, HBD 3, PSA 104.02, QED 0.44
Compound (SMILES): OCCCn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)nn3)nc21
InChIKey: CCBZMLZJNJSZDY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.47, ALogP 1.31, HBA 10, HBD 3, PSA 116.91, QED 0.44
Compound (SMILES): OCCCn1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)nn3)nc21
InChIKey: HRCYPBKRTCCYMF-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 406.45, ALogP 1.47, HBA 10, HBD 3, PSA 125.11, QED 0.44
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@H]5O)c4n3)nc2)CC1
InChIKey: HKTDZTIJYNTRCQ-JTHBVZDNSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 472.6, ALogP 3.73, HBA 9, HBD 2, PSA 95.23, QED 0.45
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@H]5O)c4n3)nn2)CC1
InChIKey: VEBWDBXHNZZYSO-PZJWPPBQSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 473.59, ALogP 3.13, HBA 10, HBD 2, PSA 108.12, QED 0.45
Compound (SMILES): C[C@@H](O)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21
InChIKey: NSJFZIYYYKMTMJ-CQSZACIVSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 404.48, ALogP 1.91, HBA 9, HBD 3, PSA 104.02, QED 0.46
Compound (SMILES): C[C@@H](O)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)cn3)nc21
InChIKey: GLEPOVWXFFRWSW-MRXNPFEDSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 446.56, ALogP 3.03, HBA 9, HBD 2, PSA 95.23, QED 0.47
Compound (SMILES): C[C@@H](O)Cn1c2cnccc2c2cnc(Nc3ccc(N4CC[C@@H](O)C4)cn3)nc21
InChIKey: PAJDGKAXRPLQSA-UKRRQHHQSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: In Vitro Assay: The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 protein complexes. The protein substrate used in the assay is the retinoblastoma protein (Rb). The kinase reactions are carried out in a 96-well filter plate (MSDV N6B50, Millipore). Compounds are serially diluted in kinase buffer (20 mM Tris-HCl, pH 7.4, 50 mM NaCl, 1 mM DTT, 1 mg/ml BSA) and added to the reaction mixture containing 2.5 ng/ml Cdk4/CyclinD1 or Cdk6/CyclinD3, 25 μM ATP, 10 μCi/ml [33P]-ATP, 0.1 μg/ml Rb in the kinase buffer. The mixture is incubated at room temperature for 1 hour and the proteins precipitated with an equal volume of 20% TCA. The plates are washed with 10% TCA according to the manufacturer's instruction and dried at room temperature. The amount of the phosphorylated Rb is determined with a TopCount (PerkinElmer).
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 405.46, ALogP 2.07, HBA 9, HBD 3, PSA 112.22, QED 0.46