Compound Detail

CHEMBL1242287

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Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242287
Phase	Preclinical
Structure Type	MOL
InChI Key	HRRMXIICSWVXIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

360.2

MW (Da)

3.27

ALogP

HBA

HBD

89.8

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H14BrN5O
MW	360.22
Aromatic Rings	3
Heavy Atoms	22
NP-Likeness	-0.68

Activity Summary

IC50 13 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	8.9	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.02	8.02	9.5	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.72	7.72	19.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.64	7.64	23.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.4	7.4	40.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.39	7.39	41.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.36	7.36	44.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.12	7.12	76.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.9	6.9	127.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.63	6.63	235.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.49	6.49	324.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	6.49	6.49	322.0	1
Unchecked CHEMBL612545	IC50	5.72	5.72	1900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase HCK	IC50	=	8.9	nM	8.05	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	9.5	nM	8.02	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	19.0	nM	7.72	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Tyrosine-protein kinase ABL1	IC50	=	23.0	nM	7.64	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	40.0	nM	7.4	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	41.0	nM	7.39	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	44.0	nM	7.36	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	76.0	nM	7.12	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	127.0	nM	6.9	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	235.0	nM	6.63	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Epidermal growth factor receptor	IC50	=	324.0	nM	6.49	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Ephrin type-B receptor 4	IC50	=	322.0	nM	6.49	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
Unchecked	IC50	=	1900.0	nM	5.72	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