Compound Detail

CHEMBL3109134

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Nc1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3109134
Phase	Preclinical
Structure Type	MOL
InChI Key	NNPNFQBRMCHWBW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.3

MW (Da)

0.90

ALogP

HBA

HBD

102.9

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	8.15	8.15	7.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform CHEMBL3130	IC50	7.54	7.54	29.0	1
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	7.23	7.23	59.0	1
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.09	7.09	81.0	1
Huh-7 CHEMBL614039	IC50	5.52	5.52	3000.0	1
Caco-2 CHEMBL614058	IC50	5.52	5.52	3000.0	1
HaCaT CHEMBL614392	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	7.0	nM	8.15	Inhibition of PI3Kalpha (unknown origin) after 1 hr by TR-FRET assay	24345273
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform	IC50	=	29.0	nM	7.54	Inhibition of PI3Kdelta (unknown origin) after 1 hr by TR-FRET assay	24345273
Serine/threonine-protein kinase mTOR	IC50	=	59.0	nM	7.23	Inhibition of mTOR (unknown origin) after 2 hrs by TR-FRET assay	24345273
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	81.0	nM	7.09	Inhibition of PI3Kgamma (unknown origin) after 1 hr by TR-FRET assay	24345273
Caco-2	IC50	=	3000.0	nM	5.52	Cytotoxicity against human Caco2 cells assessed as cell survival after 48 hrs by...	24345273
Huh-7	IC50	=	3000.0	nM	5.52	Cytotoxicity against human HuH7 cells assessed as cell survival after 48 hrs by ...	24345273
HaCaT	IC50	=	4000.0	nM	5.4	Cytotoxicity against human HaCaT cells assessed as cell survival after 48 hrs by...	24345273

PubMed	DOI	Target Context	# Activities
24345273	10.1021/jm401138v	HaCaT	1
24345273	10.1021/jm401138v	Caco-2	1
24345273	10.1021/jm401138v	Huh-7	1
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