Compound Detail

CHEMBL2165041

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COc1ccc(Nc2ncccc2-c2ncnc3nc[nH]c23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2165041
Phase	Preclinical
Structure Type	MOL
InChI Key	UFWMPADLCCNCKA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

319.3

MW (Da)

2.56

ALogP

HBA

HBD

101.5

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 5.96

IC50 2 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	Ki	5.96	5.96	1100.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	5.29	5.29	5100.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	Ki	5.24	5.24	5700.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	Ki	5.14	5.11	7277.0	2

Parameter	Value	Units	Species
CL	109.0	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	=	1100.0	nM	5.96	Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculo...	22548365
Serine/threonine-protein kinase mTOR	IC50	=	5100.0	nM	5.29	Inhibition of recombinant GST-tagged mTOR-mediated 4EBP1 phosphorylation after 9...	22548365
Serine/threonine-protein kinase mTOR	IC50	=	5124.0	nM	5.29	In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	Ki	=	5700.0	nM	5.24	Inhibition of human N-terminal poly-His tagged-PI3Kdelta expressed in Sf9 baculo...	22548365
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	7277.0	nM	5.14	Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) meas...	-
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	Ki	=	8300.0	nM	5.08	Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculo...	22548365

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