Compound Detail

CHEMBL1241676

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Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241676
Phase	Preclinical
Structure Type	MOL
InChI Key	UDUPSRWUDACGIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

329.8

MW (Da)

3.55

ALogP

HBA

HBD

89.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H16ClN5O
MW	329.79
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-0.89

Activity Summary

IC50 14 meas. best 9.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	9.92	9.92	0.1	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	9.74	9.74	0.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.92	8.92	1.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.37	8.37	4.3	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	7.89	7.89	13.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	7.75	7.75	18.0	1
Epidermal growth factor receptor CHEMBL203	IC50	7.17	7.17	67.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.99	6.99	103.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	6.83	6.83	147.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.65	6.65	225.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.36	6.36	439.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.03	6.03	941.0	1
Unchecked CHEMBL612545	IC50	5.82	5.82	1500.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	0.12	nM	9.92	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Tyrosine-protein kinase HCK	IC50	=	0.18	nM	9.74	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Tyrosine-protein kinase ABL1	IC50	=	1.2	nM	8.92	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	4.3	nM	8.37	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	13.0	nM	7.89	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Ephrin type-B receptor 4	IC50	=	18.0	nM	7.75	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
Epidermal growth factor receptor	IC50	=	67.0	nM	7.17	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	103.0	nM	6.99	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	147.0	nM	6.83	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	225.0	nM	6.65	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	439.0	nM	6.36	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	941.0	nM	6.03	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Unchecked	IC50	=	1500.0	nM	5.82	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	10000.0	nM	5.0	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