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Compound Detail

CHEMBL1230790

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CC(C)n1nc(-c2cccc(O)c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1230790
Phase Preclinical
Structure Type MOL
InChI Key MWYBBCLGEHZSCP-UHFFFAOYSA-N
14
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
2.36
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H15N5O
MW 269.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.67

Activity Summary

IC50 24 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.82 7.82 15.0 2
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 7.64 7.64 23.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.16 7.16 70.0 2
DNA-dependent protein kinase catalytic subunit
CHEMBL3142
 IC50 6.72 6.72 190.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 6.67 6.67 213.0 1
Unchecked
CHEMBL612545
 IC50 6.67 6.09 213.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform
CHEMBL3130
 IC50 6.6 6.6 250.0 2
Ephrin type-B receptor 4
CHEMBL5147
 IC50 6.5 6.5 316.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
CHEMBL4005
 IC50 6.32 6.32 480.0 2
Epidermal growth factor receptor
CHEMBL203
 IC50 6.02 6.02 954.0 2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform
CHEMBL3267
 IC50 5.82 5.82 1500.0 2
Serine/threonine-protein kinase mTOR
CHEMBL2842
 IC50 5.68 5.68 2100.0 2
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 IC50 5.58 5.58 2600.0 1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
CHEMBL3145
 IC50 5.07 5.07 8600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 15.0 nM 7.82 Inhibition of Src (unknown origin) -
Proto-oncogene tyrosine-protein kinase Src IC50 = 15.0 nM 7.82 Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence... 18849971
Tyrosine-protein kinase HCK IC50 = 23.0 nM 7.64 Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o... 18849971
Tyrosine-protein kinase HCK IC50 = 23.0 nM 7.64 Inhibition of HCK (unknown origin) -
Tyrosine-protein kinase ABL1 IC50 = 70.0 nM 7.16 Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence... 18849971
Tyrosine-protein kinase ABL1 IC50 = 70.0 nM 7.16 Inhibition of ABL (unknown origin) -
DNA-dependent protein kinase catalytic subunit IC50 = 190.0 nM 6.72 Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A... 18849971
Vascular endothelial growth factor receptor 2 IC50 = 213.0 nM 6.67 Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc... 18849971
Unchecked IC50 = 213.0 nM 6.67 Inhibition of VEGFR (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 250.0 nM 6.6 Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform IC50 = 250.0 nM 6.6 Inhibition of PI3Kdelta (unknown origin) -
Ephrin type-B receptor 4 IC50 = 316.0 nM 6.5 Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 480.0 nM 6.32 Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform IC50 = 480.0 nM 6.32 Inhibition of PI3Kalpha (unknown origin) -
Epidermal growth factor receptor IC50 = 954.0 nM 6.02 Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ... 18849971
Epidermal growth factor receptor IC50 = 954.0 nM 6.02 Inhibition of EGFR (unknown origin) -
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1500.0 nM 5.82 Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres... 18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform IC50 = 1500.0 nM 5.82 Inhibition of PI3Kgamma (unknown origin) -
Serine/threonine-protein kinase mTOR IC50 = 2100.0 nM 5.68 Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ... 18849971
Serine/threonine-protein kinase mTOR IC50 = 2100.0 nM 5.68 Inhibition of mTOR (unknown origin) -

Literature References

PubMed DOI Target Context # Activities
18849971 10.1038/nchembio.117 Tyrosine-protein kinase ABL1 6
18849971 10.1038/nchembio.117 Proto-oncogene tyrosine-protein kinase Src 4
18849971 10.1038/nchembio.117 Epidermal growth factor receptor 4
18849971 10.1038/nchembio.117 Platelet-derived growth factor receptor alpha 3
18849971 10.1038/nchembio.117 Serine/threonine-protein kinase B-raf 2
18849971 10.1038/nchembio.117 Receptor-type tyrosine-protein kinase FLT3 2
18849971 10.1038/nchembio.117 Mast/stem cell growth factor receptor Kit 2
18849971 10.1038/nchembio.117 Tyrosine-protein kinase Lyn 2
18849971 10.1038/nchembio.117 Tyrosine-protein kinase HCK 2
18849971 10.1038/nchembio.117 Hepatocyte growth factor receptor 2
18849971 10.1038/nchembio.117 Vascular endothelial growth factor receptor 2 2
18849971 10.1038/nchembio.117 Ephrin type-B receptor 4 2
18849971 10.1038/nchembio.117 Protein kinase C beta type 2
18849971 10.1038/nchembio.117 Unchecked 1
- 10.1039/C2MD20044A Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform 1
18849971 10.1038/nchembio.117 G protein-coupled receptor kinase 3 1
18849971 10.1038/nchembio.117 DNA-dependent protein kinase catalytic subunit 1
18849971 10.1038/nchembio.117 Serine/threonine-protein kinase mTOR 1
18849971 10.1038/nchembio.117 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform 1
18849971 10.1038/nchembio.117 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 1

Data from ChEMBL 36 via Core Engine