Compound Detail

CHEMBL2165271

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Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2165271
Phase	Preclinical
Structure Type	MOL
InChI Key	WHJXPQMHEGTMAA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.4

MW (Da)

3.05

ALogP

HBA

HBD

105.4

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 7.04

IC50 1 meas. best 6.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	7.04	7.04	91.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	6.96	6.96	110.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	6.89	6.855	130.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	6.43	6.43	370.0	1
Molecular identity unknown CHEMBL612546	IC50	6.09	6.09	810.0	1

Parameter	Value	Units	Species
CL	75.0	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	=	91.0	nM	7.04	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	=	110.0	nM	6.96	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	=	130.0	nM	6.89	Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	150.0	nM	6.82	Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculo...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	370.0	nM	6.43	Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculo...	22548365
Molecular identity unknown	IC50	=	810.0	nM	6.09	Inhibition of Phosphatidylinositol 3-kinase pathway in PTEN-deficient human U87M...	22548365

PubMed	DOI	Target Context	# Activities
22548365	10.1021/jm300184s	Serine/threonine-protein kinase B-raf	1
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