Compound Detail

CHEMBL1242027

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COc1cc(F)c(-c2nn(C(C)C)c3ncnc(N)c23)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242027
Phase	Preclinical
Structure Type	MOL
InChI Key	OUQOXXMJLDQZQC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

319.3

MW (Da)

2.94

ALogP

HBA

HBD

78.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H15F2N5O
MW	319.31
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.15

Activity Summary

IC50 12 meas. best 6.95

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.95	6.95	113.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.39	6.39	404.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.32	6.32	476.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.09	6.09	821.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.06	6.06	873.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.89	5.89	1280.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.75	5.75	1760.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.6	5.6	2500.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.51	5.51	3120.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.46	5.46	3500.0	1
Epidermal growth factor receptor CHEMBL203	IC50	4.99	4.99	10200.0	1
Unchecked CHEMBL612545	IC50	4.76	4.76	17200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase HCK	IC50	=	113.0	nM	6.95	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	404.0	nM	6.39	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	476.0	nM	6.32	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	821.0	nM	6.09	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	873.0	nM	6.06	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	1280.0	nM	5.89	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Ephrin type-B receptor 4	IC50	=	1760.0	nM	5.75	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
Tyrosine-protein kinase ABL1	IC50	=	2500.0	nM	5.6	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	3120.0	nM	5.51	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	3500.0	nM	5.46	Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese...	18849971
Epidermal growth factor receptor	IC50	=	10200.0	nM	4.99	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Unchecked	IC50	=	17200.0	nM	4.76	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