Compound Detail

CHEMBL2064514

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CC(=O)Nc1nc2c(C)cc(-c3cncc(S(C)(=O)=O)c3)cn2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064514
Phase	Preclinical
Structure Type	MOL
InChI Key	ZSEMQAVSTMXKJP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

1.46

ALogP

HBA

HBD

106.3

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.0	7.0	100.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	IC50	4.7	4.7	19952.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	100.0	nM	7.0	Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay	22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	IC50	=	19952.62	nM	4.7	Inhibition of PI3Kbeta by high throughput chemoproteomics binding assay	22819766

PubMed	DOI	Target Context	# Activities
22819766	10.1016/j.bmcl.2012.06.049	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
22819766	10.1016/j.bmcl.2012.06.049	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
22819766	10.1016/j.bmcl.2012.06.049	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
22819766	10.1016/j.bmcl.2012.06.049	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1

Data from ChEMBL 36 via Core Engine