Compound Detail

CHEMBL1242111

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Nc1ncnc2c1c(-c1cccc(O)c1F)nn2C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242111
Phase	Preclinical
Structure Type	MOL
InChI Key	CHPHDLQQSCKHOK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

313.3

MW (Da)

3.04

ALogP

HBA

HBD

89.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H16FN5O
MW	313.34
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.75

Activity Summary

IC50 14 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.0	8.0	10.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	7.55	7.55	28.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.2	7.2	63.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.73	6.73	185.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.6	6.6	249.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.16	6.16	692.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.04	6.04	901.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.99	5.99	1020.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.92	5.92	1210.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	5.9	5.9	1270.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.75	5.75	1770.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.4	5.4	4020.0	1
Unchecked CHEMBL612545	IC50	5.4	5.4	4010.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	5.25	5.25	5610.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	10.0	nM	8.0	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Tyrosine-protein kinase HCK	IC50	=	28.0	nM	7.55	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Tyrosine-protein kinase ABL1	IC50	=	63.0	nM	7.2	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	185.0	nM	6.73	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	249.0	nM	6.6	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	692.0	nM	6.16	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	901.0	nM	6.04	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Ephrin type-B receptor 4	IC50	=	1020.0	nM	5.99	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1210.0	nM	5.92	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	1270.0	nM	5.9	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Epidermal growth factor receptor	IC50	=	1770.0	nM	5.75	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	4020.0	nM	5.4	Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese...	18849971
Unchecked	IC50	=	4010.0	nM	5.4	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	5610.0	nM	5.25	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