Compound Detail

CHEMBL1241481

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COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1241481
Phase	Preclinical
Structure Type	MOL
InChI Key	LVOBTCONHRNJJA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

398.5

MW (Da)

4.01

ALogP

HBA

HBD

117.2

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H26N6O3
MW	398.47
Aromatic Rings	3
Heavy Atoms	29
NP-Likeness	-1.24

Activity Summary

IC50 10 meas. best 7.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.6	7.6	25.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.0	7.0	100.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.77	6.77	170.0	1
Beta-secretase 1 CHEMBL4822	IC50	6.64	6.64	229.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.75	5.75	1800.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.65	5.65	2230.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.2	5.2	6370.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	5.19	5.19	6400.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	4.99	4.99	10200.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	4.98	4.98	10400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	25.0	nM	7.6	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	18849971
Tyrosine-protein kinase ABL1	IC50	=	100.0	nM	7.0	Inhibition of ABL1 at 1 uM after 60 mins by FRET assay in presence of 10 uM ATP	18849971
Epidermal growth factor receptor	IC50	=	170.0	nM	6.77	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Beta-secretase 1	IC50	=	229.0	nM	6.64	Inhibition Assay: Zero point five μL of the test compounds (dissolved in N,N′-di...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1800.0	nM	5.75	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	2230.0	nM	5.65	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	6370.0	nM	5.2	Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in prese...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	6400.0	nM	5.19	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	=	10200.0	nM	4.99	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	10400.0	nM	4.98	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971

Literature References

PubMed	DOI	Target Context	# Activities
18849971	10.1038/nchembio.117	Tyrosine-protein kinase ABL1	2
18849971	10.1038/nchembio.117	Proto-oncogene tyrosine-protein kinase Src	1
27115835	10.1021/acs.jmedchem.6b00065	MCF7	1
27115835	10.1021/acs.jmedchem.6b00065	Danio rerio	1
27115835	10.1021/acs.jmedchem.6b00065	MDA-MB-231	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4-kinase beta	1
18849971	10.1038/nchembio.117	Ephrin type-B receptor 4	1
18849971	10.1038/nchembio.117	Epidermal growth factor receptor	1
18849971	10.1038/nchembio.117	Vascular endothelial growth factor receptor 2	1
18849971	10.1038/nchembio.117	Unchecked	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
18849971	10.1038/nchembio.117	Tyrosine-protein kinase HCK	1
18849971	10.1038/nchembio.117	DNA-dependent protein kinase catalytic subunit	1
18849971	10.1038/nchembio.117	Serine/threonine-protein kinase mTOR	1
18849971	10.1038/nchembio.117	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma 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 beta isoform	1

Data from ChEMBL 36 via Core Engine