Compound Detail

CHEMBL493083

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Cc1cc2nc(-c3cccc(O)c3)nc(N3CCOCC3)c2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL493083
Phase	Preclinical
Structure Type	MOL
InChI Key	IAAWZHBLOYYROY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

327.4

MW (Da)

3.21

ALogP

HBA

HBD

58.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.22	8.22	6.0	1
A2780 CHEMBL614004	IC50	6.55	6.55	280.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.0	6.0	990.0	1

Parameter	Value	Units	Species
F	-	%	Mus musculus
F	-	%	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	=	6.0	nM	8.22	Inhibition of human recombinant PI3K p110alpha expressed in Sf9 cells coexpressi...	18754654
A2780	IC50	=	280.0	nM	6.55	Antiproliferative activity against human A2780 cells with PIK3CA and PTEN mutati...	18754654
NON-PROTEIN TARGET	IC50	=	990.0	nM	6.0	Antiproliferative activity against PTEN-null human U87MG cells after 4 days by a...	18754654

PubMed	DOI	Target Context	# Activities
18754654	10.1021/jm800295d	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
18754654	10.1021/jm800295d	NON-PROTEIN TARGET	1
18754654	10.1021/jm800295d	A2780	1
18754654	10.1021/jm800295d	Liver microsomes	1
18754654	10.1021/jm800295d	ADMET	1
18754654	10.1021/jm800295d	Mus musculus	1
18754654	10.1021/jm800295d	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine