Compound Detail

CHEMBL1242853

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CC(C)(C)OC(=O)n1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242853
Phase	Preclinical
Structure Type	MOL
InChI Key	FASPJDRKOSUHHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

418.5

MW (Da)

4.93

ALogP

HBA

HBD

100.8

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C23H26N6O2
MW	418.50
Aromatic Rings	4
Heavy Atoms	31
NP-Likeness	-1.00

Activity Summary

IC50 14 meas. best 7.32

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase HCK CHEMBL3234	IC50	7.32	7.32	48.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.71	6.71	194.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.41	6.41	391.0	1
Unchecked CHEMBL612545	IC50	6.36	6.36	440.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.24	6.24	576.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.08	6.08	840.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.06	6.06	873.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	6.06	6.06	871.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.04	6.04	920.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.04	6.04	916.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	5.99	5.99	1030.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.0	4.0	100000.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	4.0	4.0	100000.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase HCK	IC50	=	48.0	nM	7.32	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	194.0	nM	6.71	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Epidermal growth factor receptor	IC50	=	391.0	nM	6.41	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Unchecked	IC50	=	440.0	nM	6.36	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	576.0	nM	6.24	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	840.0	nM	6.08	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	873.0	nM	6.06	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Ephrin type-B receptor 4	IC50	=	871.0	nM	6.06	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	916.0	nM	6.04	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Tyrosine-protein kinase ABL1	IC50	=	920.0	nM	6.04	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	1030.0	nM	5.99	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	100000.0	nM	4.0	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	100000.0	nM	4.0	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	100000.0	nM	4.0	Inhibition of recombinant PI4Kbeta 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