Compound Detail

CHEMBL1240544

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C[C@@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1240544
Phase	Preclinical
Structure Type	MOL
InChI Key	NVHKWMBHTXQWRP-ZETCQYMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

318.8

MW (Da)

1.95

ALogP

HBA

HBD

115.9

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H15ClN6O
MW	318.77
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-0.68

Activity Summary

IC50 14 meas. best 7.19

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.19	7.19	64.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.1	7.1	80.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.71	6.71	194.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.55	6.55	284.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.16	6.16	695.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.11	6.11	784.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.06	6.06	880.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.0	6.0	1000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.94	5.94	1140.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.45	5.45	3530.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.04	5.04	9140.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.0	5.0	10000.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	4.89	4.89	12900.0	1
Unchecked CHEMBL612545	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DNA-dependent protein kinase catalytic subunit	IC50	=	64.0	nM	7.19	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	=	80.0	nM	7.1	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Tyrosine-protein kinase HCK	IC50	=	194.0	nM	6.71	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	284.0	nM	6.55	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Tyrosine-protein kinase ABL1	IC50	=	695.0	nM	6.16	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	784.0	nM	6.11	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	880.0	nM	6.06	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1000.0	nM	6.0	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	1140.0	nM	5.94	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	3530.0	nM	5.45	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Epidermal growth factor receptor	IC50	=	9140.0	nM	5.04	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Ephrin type-B receptor 4	IC50	=	10000.0	nM	5.0	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	12900.0	nM	4.89	Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese...	18849971
Unchecked	IC50	=	100000.0	nM	4.0	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	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