Compound Detail

CHEMBL2165052

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Cc1nc(N)nc(-c2cccnc2Nc2cccc(O)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2165052
Phase	Preclinical
Structure Type	MOL
InChI Key	ITUBWSOGJQVWCJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.3

MW (Da)

2.27

ALogP

HBA

HBD

109.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.52

IC50 3 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform CHEMBL3145	Ki	8.52	8.52	3.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	8.05	8.05	9.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	7.92	7.92	12.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	7.92	7.905	12.0	2
Molecular identity unknown CHEMBL612546	IC50	7.22	7.22	60.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.7	6.7	200.0	2

Parameter	Value	Units	Species
CL	80.0	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 beta isoform	Ki	=	3.0	nM	8.52	Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculov...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	9.0	nM	8.05	Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculo...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	Ki	=	12.0	nM	7.92	Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculo...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	12.0	nM	7.92	Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculo...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	13.0	nM	7.89	Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas...	-
Molecular identity unknown	IC50	=	60.0	nM	7.22	Inhibition of Phosphatidylinositol 3-kinase pathway in PTEN-deficient human U87M...	22548365
Serine/threonine-protein kinase mTOR	IC50	=	200.0	nM	6.7	Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 9...	22548365
Serine/threonine-protein kinase mTOR	IC50	=	201.0	nM	6.7	In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of...	-

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