Compound Detail

CHEMBL2017970

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Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2017970
Phase	Preclinical
Structure Type	MOL
InChI Key	FPTHADCMMLSUJU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

468.4

MW (Da)

3.66

ALogP

HBA

HBD

115.0

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 6.37

IC50 1 meas. best 8.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.66	8.66	2.2	1
Unchecked CHEMBL612545	EC50	6.37	6.37	430.0	1
A2780 CHEMBL614004	EC50	6.24	6.24	580.0	1

Parameter	Value	Units	Species
AUC	12179.44	ng.hr.mL-1	Rattus norvegicus
CL	11.0	mL.min-1.kg-1	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	=	2.2	nM	8.66	Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP d...	24900266
Unchecked	EC50	=	430.0	nM	6.37	Inhibition of PI3K-mediated AKT Ser473 phosphorylation in human A2780 cells afte...	24900266
A2780	EC50	=	580.0	nM	6.24	Antiproliferative activity against human A2780 cells after 3 days by CellTiter-G...	24900266

PubMed	DOI	Target Context	# Activities
24900266	10.1021/ml200156t	Rattus norvegicus	3
24900266	10.1021/ml200156t	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
24900266	10.1021/ml200156t	A2780	1
24900266	10.1021/ml200156t	Unchecked	1

Data from ChEMBL 36 via Core Engine