Compound Detail

CHEMBL1242852

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242852
Phase	Preclinical
Structure Type	MOL
InChI Key	PFRDPPRTLFHGLR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

392.5

MW (Da)

4.39

ALogP

HBA

HBD

100.8

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H24N6O2
MW	392.46
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.04

Activity Summary

IC50 14 meas. best 8.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase HCK CHEMBL3234	IC50	8.05	8.05	9.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.34	7.34	46.0	1
Unchecked CHEMBL612545	IC50	6.94	6.94	116.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.82	6.82	153.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.75	6.75	179.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.52	6.52	300.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	6.45	6.45	353.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.37	6.37	430.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.28	6.28	527.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.1	6.1	799.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.61	5.61	2480.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.59	5.59	2560.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	4.89	4.89	13000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.35	4.35	45000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase HCK	IC50	=	9.0	nM	8.05	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	46.0	nM	7.34	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Unchecked	IC50	=	116.0	nM	6.94	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	153.0	nM	6.82	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Epidermal growth factor receptor	IC50	=	179.0	nM	6.75	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	300.0	nM	6.52	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Ephrin type-B receptor 4	IC50	=	353.0	nM	6.45	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	430.0	nM	6.37	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Tyrosine-protein kinase ABL1	IC50	=	527.0	nM	6.28	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	799.0	nM	6.1	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	2480.0	nM	5.61	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	2560.0	nM	5.59	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	13000.0	nM	4.89	Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	45000.0	nM	4.35	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	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