Compound Detail

CHEMBL3109133

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Nc1ccc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3109133
Phase	Preclinical
Structure Type	MOL
InChI Key	MCDDZMMDVXAFRK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

308.4

MW (Da)

1.51

ALogP

HBA

HBD

90.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	8.1	8.1	8.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	7.57	7.57	27.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.06	7.06	87.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	6.58	6.58	266.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	8.0	nM	8.1	Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay	24345273
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	27.0	nM	7.57	Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay	24345273
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	87.0	nM	7.06	Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay	24345273
Serine/threonine-protein kinase mTOR	IC50	=	266.0	nM	6.58	Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay	24345273

PubMed	DOI	Target Context	# Activities
24345273	10.1021/jm401138v	Serine/threonine-protein kinase mTOR	1
24345273	10.1021/jm401138v	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	1
24345273	10.1021/jm401138v	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
24345273	10.1021/jm401138v	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1

Data from ChEMBL 36 via Core Engine