Compound Detail

CHEMBL2397195

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Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1cc(C(C)C)ncn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2397195
Phase	Preclinical
Structure Type	MOL
InChI Key	LPGCHHIWVTYXEA-ZDUSSCGKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

374.5

MW (Da)

2.51

ALogP

HBA

HBD

114.1

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.5	5.92	320.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	320.0	nM	6.5	Inhibition of P110alpha (unknown origin) using L-a-phosphatidylinositol as subst...	23726034
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	4600.0	nM	5.34	Inhibition of N-terminal myristoylated P110alpha (unknown origin)-mediated AKT p...	23726034

PubMed	DOI	Target Context	# Activities
23726034	10.1016/j.bmcl.2013.05.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	2
23726034	10.1016/j.bmcl.2013.05.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	2
23726034	10.1016/j.bmcl.2013.05.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	2
23726034	10.1016/j.bmcl.2013.05.007	Cytochrome P450 3A4	1
23726034	10.1016/j.bmcl.2013.05.007	Liver microsomes	1
23726034	10.1016/j.bmcl.2013.05.007	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine