Compound Detail

CHEMBL1242384

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CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242384
Phase	Preclinical
Structure Type	MOL
InChI Key	SPUWUOGLPPVXCW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

306.4

MW (Da)

3.15

ALogP

HBA

HBD

74.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H18N6
MW	306.37
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-1.09

Activity Summary

IC50 21 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.52	7.924	3.0	5
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	8.44	8.44	3.6	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.43	7.43	37.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.82	6.82	153.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.8	6.665	157.0	2
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.62	6.39	238.0	2
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.46	6.46	349.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.34	6.34	457.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.2	6.2	627.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.19	6.19	642.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.15	6.15	715.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.07	6.07	854.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.02	6.02	955.0	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
Unchecked	IC50	=	3.0	nM	8.52	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	3.0	nM	8.52	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	3.0	nM	8.52	Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac...	-
Calmodulin-domain protein kinase 1	IC50	=	3.6	nM	8.44	Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of...	-
Calmodulin-domain protein kinase 1	IC50	=	3.6	nM	8.44	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Unchecked	IC50	=	3.6	nM	8.44	Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	37.0	nM	7.43	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Tyrosine-protein kinase HCK	IC50	=	153.0	nM	6.82	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	157.0	nM	6.8	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Tyrosine-protein kinase ABL1	IC50	=	238.0	nM	6.62	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	294.0	nM	6.53	luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using...	-
DNA-dependent protein kinase catalytic subunit	IC50	=	349.0	nM	6.46	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	457.0	nM	6.34	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	627.0	nM	6.2	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	642.0	nM	6.19	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Tyrosine-protein kinase ABL1	IC50	=	690.0	nM	6.16	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	715.0	nM	6.15	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	854.0	nM	6.07	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Epidermal growth factor receptor	IC50	=	955.0	nM	6.02	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Unchecked	IC50	=	2400.0	nM	5.62	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