Compound Detail

CHEMBL1241581

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COc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241581
Phase	Preclinical
Structure Type	MOL
InChI Key	ZTQOHJNXDAUMOA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

324.4

MW (Da)

2.78

ALogP

HBA

HBD

104.9

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H20N6O
MW	324.39
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-0.79

Activity Summary

IC50 14 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase HCK CHEMBL3234	IC50	8.7	8.7	2.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.66	8.66	2.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.58	7.58	26.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	7.35	7.35	45.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.08	7.08	84.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.84	6.84	144.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.57	6.57	271.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.29	6.29	509.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	6.28	6.28	530.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.28	6.28	520.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.12	6.12	752.0	1
Unchecked CHEMBL612545	IC50	5.88	5.88	1320.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.72	5.72	1900.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.54	5.54	2880.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase HCK	IC50	=	2.0	nM	8.7	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2.2	nM	8.66	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Tyrosine-protein kinase ABL1	IC50	=	26.0	nM	7.58	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Ephrin type-B receptor 4	IC50	=	45.0	nM	7.35	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
Epidermal growth factor receptor	IC50	=	84.0	nM	7.08	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	144.0	nM	6.84	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	271.0	nM	6.57	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	509.0	nM	6.29	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	520.0	nM	6.28	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	530.0	nM	6.28	Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	752.0	nM	6.12	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Unchecked	IC50	=	1320.0	nM	5.88	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	1900.0	nM	5.72	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	2880.0	nM	5.54	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