Compound Detail

CHEMBL1242379

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COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242379
Phase	Preclinical
Structure Type	MOL
InChI Key	WLLDKVYCGDHDLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

327.4

MW (Da)

2.85

ALogP

HBA

HBD

88.1

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	C17H21N5O2
MW	327.39
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-0.73

Activity Summary

IC50 13 meas. best 6.71

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	6.71	6.71	197.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.53	6.53	293.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.36	6.36	440.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.33	6.33	464.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.28	6.28	525.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.97	5.97	1080.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.93	5.93	1180.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	5.89	5.89	1300.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.36	5.36	4400.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.2	5.2	6340.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	4.0	4.0	100000.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	4.0	4.0	100000.0	1
Unchecked CHEMBL612545	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	197.0	nM	6.71	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	293.0	nM	6.53	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Tyrosine-protein kinase HCK	IC50	=	440.0	nM	6.36	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	464.0	nM	6.33	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	525.0	nM	6.28	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	1080.0	nM	5.97	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Ephrin type-B receptor 4	IC50	=	1180.0	nM	5.93	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	1300.0	nM	5.89	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Tyrosine-protein kinase ABL1	IC50	=	4400.0	nM	5.36	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Epidermal growth factor receptor	IC50	=	6340.0	nM	5.2	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	100000.0	nM	4.0	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Unchecked	IC50	=	100000.0	nM	4.0	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	100000.0	nM	4.0	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	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