Compound Detail

CHEMBL2064478

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COc1ccccc1-c1ccc2nc(NC(C)=O)nn2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2064478
Phase	Preclinical
Structure Type	MOL
InChI Key	IYJDWSJKZARRTK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.3

MW (Da)

2.36

ALogP

HBA

HBD

68.5

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	5.4	5.4	3981.1	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	4.5	4.5	31622.8	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	=	3981.07	nM	5.4	Inhibition of PI3Kgamma by high throughput chemoproteomics binding assay	22819766
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	31622.78	nM	4.5	Inhibition of PI3Kdelta by high throughput chemoproteomics binding assay	22819766

PubMed	DOI	Target Context	# Activities
22819766	10.1016/j.bmcl.2012.06.049	Unchecked	3
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