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Compound Detail

CHEMBL1242658

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Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2[C@@H]1CCNC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242658
Phase Preclinical
Structure Type MOL
InChI Key FHNLPTRXVQOXQO-SECBINFHSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
1.45
ALogP
7
HBA
3
HBD
101.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H15FN6O
MW 314.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.79

Activity Summary

IC50 14 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.34 7.34 46.0 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 7.07 7.07 86.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.32 6.32 483.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.29 6.29 514.0 1
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.21 6.21 610.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.92 5.92 1190.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.85 5.85 1420.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.76 5.76 1750.0 1
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.3 5.3 5000.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 5.04 5.04 9150.0 1
Unchecked
CHEMBL612545
 IC50 5.04 5.04 9200.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 4.81 4.81 15600.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 4.0 4.0 100000.0 1
Ephrin type-B receptor 4
CHEMBL5147
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 46.0 nM 7.34 Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence... 18849971
Tyrosine-protein kinase HCK IC50 = 86.0 nM 7.07 Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o... 18849971
Tyrosine-protein kinase ABL1 IC50 = 483.0 nM 6.32 Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 514.0 nM 6.29 Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres... 18849971
DNA-dependent protein kinase catalytic subunit IC50 = 610.0 nM 6.21 Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1190.0 nM 5.92 Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform IC50 = 1420.0 nM 5.85 Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese... 18849971
Vascular endothelial growth factor receptor 2 IC50 = 1750.0 nM 5.76 Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc... 18849971
Serine/threonine-protein kinase mTOR IC50 = 5000.0 nM 5.3 Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 9150.0 nM 5.04 Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres... 18849971
Unchecked IC50 = 9200.0 nM 5.04 Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa... 18849971
Epidermal growth factor receptor IC50 = 15600.0 nM 4.81 Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ... 18849971
Phosphatidylinositol 4-kinase beta IC50 = 100000.0 nM 4.0 Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese... 18849971
Ephrin type-B receptor 4 IC50 = 100000.0 nM 4.0 Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc... 18849971

Literature References

PubMed DOI Target Context # Activities
18849971 10.1038/nchembio.117 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 1
18849971 10.1038/nchembio.117 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
18849971 10.1038/nchembio.117 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1
18849971 10.1038/nchembio.117 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
18849971 10.1038/nchembio.117 Serine/threonine-protein kinase mTOR 1
18849971 10.1038/nchembio.117 DNA-dependent protein kinase catalytic subunit 1
18849971 10.1038/nchembio.117 Phosphatidylinositol 4-kinase beta 1
18849971 10.1038/nchembio.117 Tyrosine-protein kinase ABL1 1
18849971 10.1038/nchembio.117 Tyrosine-protein kinase HCK 1
18849971 10.1038/nchembio.117 Proto-oncogene tyrosine-protein kinase Src 1
18849971 10.1038/nchembio.117 Unchecked 1
18849971 10.1038/nchembio.117 Vascular endothelial growth factor receptor 2 1
18849971 10.1038/nchembio.117 Epidermal growth factor receptor 1
18849971 10.1038/nchembio.117 Ephrin type-B receptor 4 1

Data from ChEMBL 36 via Core Engine