Compound Detail

CHEMBL212119

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O=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3O)o2)S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL212119
Phase	Preclinical
Structure Type	MOL
InChI Key	TYJXVOWPGAWAHU-SDQBBNPISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.7

MW (Da)

3.63

ALogP

HBA

HBD

79.5

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	7.37	7.37	43.0	2
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005	IC50	6.26	6.26	545.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	43.0	nM	7.37	Inhibition of human PI3Kgamma	16789742
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	43.0	nM	7.37	Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence in...	25050878
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	IC50	=	545.0	nM	6.26	Inhibition of human PI3Kalpha	16789742

PubMed	DOI	Target Context	# Activities
16789742	10.1021/jm0601598	No relevant target	1
16789742	10.1021/jm0601598	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	1
16789742	10.1021/jm0601598	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
25050878	10.1016/j.ejmech.2014.07.056	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1

Data from ChEMBL 36 via Core Engine