Compound Detail

CHEMBL1672330

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Nc1ncc(-c2cc(NC3CCOCC3)nc(N3CCOCC3)n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1672330
Phase	Preclinical
Structure Type	MOL
InChI Key	RNQKMWDKLIRSBO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

0.94

ALogP

HBA

HBD

111.3

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.66

IC50 1 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.89	7.89	13.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	EC50	6.66	6.66	220.0	1
A2780 CHEMBL614004	EC50	5.71	5.71	1960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	13.0	nM	7.89	Inhibition of PI3Kalpha after 15 mins	24900252
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	EC50	=	220.0	nM	6.66	Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser473 in human A2780 ce...	24900252
A2780	EC50	=	1960.0	nM	5.71	Antiproliferative activity against human A2780 cells	24900252

PubMed	DOI	Target Context	# Activities
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