Compound Detail

CHEMBL1672315

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c1cncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672315
Phase	Preclinical
Structure Type	MOL
InChI Key	DSFFUGFEBSCYPD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

3.67

ALogP

HBA

HBD

76.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.48

IC50 1 meas. best 6.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.87	6.87	135.0	1
A2780 CHEMBL614004	EC50	6.48	6.48	330.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	6.19	6.19	650.0	1

Parameter	Value	Units	Species
AUC	6151.04	ng.hr.mL-1	Rattus norvegicus
CL	26.0	mL.min-1.kg-1	Rattus norvegicus
F	46.0	%	Rattus norvegicus
T1/2	0.9167	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	135.0	nM	6.87	Inhibition of PI3Kalpha after 15 mins	24900252
A2780	EC50	=	330.0	nM	6.48	Antiproliferative activity against human A2780 cells	24900252
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	EC50	=	650.0	nM	6.19	Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 ce...	24900252

PubMed	DOI	Target Context	# Activities
24900252	10.1021/ml1001932	Rattus norvegicus	5
24900252	10.1021/ml1001932	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
24900252	10.1021/ml1001932	A2780	1

Data from ChEMBL 36 via Core Engine