Compound Detail

CHEMBL1240553

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COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1240553
Phase	Preclinical
Structure Type	MOL
InChI Key	ULLIAFSPUSWCIL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

339.4

MW (Da)

3.21

ALogP

HBA

HBD

88.1

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H21N5O2
MW	339.40
Aromatic Rings	3
Heavy Atoms	25
NP-Likeness	-0.75

Activity Summary

IC50 14 meas. best 7.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.24	7.24	57.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.06	7.06	87.0	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	6.93	6.93	117.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.75	6.75	180.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	6.63	6.63	232.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.54	6.54	289.0	1
DNA-dependent protein kinase catalytic subunit CHEMBL3142	IC50	6.33	6.33	463.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.0	6.0	1000.0	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	5.82	5.82	1500.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	5.77	5.77	1690.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.6	5.6	2500.0	1
Unchecked CHEMBL612545	IC50	5.58	5.58	2600.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.48	5.48	3300.0	1
Phosphatidylinositol 4-kinase beta CHEMBL3268	IC50	5.29	5.29	5100.0	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	=	57.0	nM	7.24	Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in pres...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	87.0	nM	7.06	Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in pres...	18849971
Tyrosine-protein kinase HCK	IC50	=	117.0	nM	6.93	Inhibition of recombinant HCK by radioactive phosphotransfer assay in presence o...	18849971
Proto-oncogene tyrosine-protein kinase Src	IC50	=	180.0	nM	6.75	Inhibition of recombinant c-Src by radioactive phosphotransfer assay in presence...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	232.0	nM	6.63	Inhibition of recombinant PI3Kbeta by radioactive phosphotransfer assay in prese...	18849971
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	289.0	nM	6.54	Inhibition of recombinant PI3Kalpha by radioactive phosphotransfer assay in pres...	18849971
DNA-dependent protein kinase catalytic subunit	IC50	=	463.0	nM	6.33	Inhibition of DNA-PK by radioactive phosphotransfer assay in presence of 10 uM A...	18849971
Tyrosine-protein kinase ABL1	IC50	=	1000.0	nM	6.0	Inhibition of recombinant c-Abl by radioactive phosphotransfer assay in presence...	18849971
Ephrin type-B receptor 4	IC50	=	1500.0	nM	5.82	Inhibition of recombinant EphB4R by radioactive phosphotransfer assay in presenc...	18849971
Vascular endothelial growth factor receptor 2	IC50	=	1690.0	nM	5.77	Inhibition of recombinant VEGFR2 by radioactive phosphotransfer assay in presenc...	18849971
Serine/threonine-protein kinase mTOR	IC50	=	2500.0	nM	5.6	Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence ...	18849971
Unchecked	IC50	=	2600.0	nM	5.58	Inhibition of recombinant c-Src T338I mutant by radioactive phosphotransfer assa...	18849971
Epidermal growth factor receptor	IC50	=	3300.0	nM	5.48	Inhibition of recombinant EGFR by radioactive phosphotransfer assay in presence ...	18849971
Phosphatidylinositol 4-kinase beta	IC50	=	5100.0	nM	5.29	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