Compound Detail

CHEMBL2165040

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c1cnc(Nc2cccc3n[nH]cc23)c(-c2ncnc3nc[nH]c23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2165040
Phase	Preclinical
Structure Type	MOL
InChI Key	OSWNLJFEDVBKFP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

328.3

MW (Da)

3.03

ALogP

HBA

HBD

108.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	6.12	6.12	750.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	5.01	5.01	9700.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	4.64	4.64	22621.0	1

Parameter	Value	Units	Species
CL	115.0	mL.min-1.g-1	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	750.0	nM	6.12	Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculo...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	Ki	=	9700.0	nM	5.01	Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculov...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	22621.0	nM	4.64	Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas...	-

PubMed	DOI	Target Context	# Activities
22548365	10.1021/jm300184s	Liver microsomes	1
22548365	10.1021/jm300184s	Molecular identity unknown	1
22548365	10.1021/jm300184s	Serine/threonine-protein kinase mTOR	1
22548365	10.1021/jm300184s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
22548365	10.1021/jm300184s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
22548365	10.1021/jm300184s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform	1
22548365	10.1021/jm300184s	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine