Compound Detail

CHEMBL246440

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O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(Br)cc1)C(=O)CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL246440
Phase	Preclinical
Structure Type	MOL
InChI Key	WTAJFCWEMDZSLI-YVLHZVERSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.4

MW (Da)

3.91

ALogP

HBA

HBD

58.6

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform CHEMBL3267	IC50	8.63	8.315	2.3	2
Neutrophil CHEMBL613710	IC50	6.25	6.25	565.0	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	=	2.34	nM	8.63	Inhibition of PI3Kgamma assessed as inhibition of 32P-PIP3 formation	17095227
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	IC50	=	9.9	nM	8.0	Inhibition of PI3Kgamma (unknown origin) assessed as decrease in fluorescence in...	25050878
Neutrophil	IC50	=	565.0	nM	6.25	Inhibition of fMLP-induced superoxide production in human neutrophils	17095227

PubMed	DOI	Target Context	# Activities
17095227	10.1016/j.bmcl.2006.10.080	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	1
17095227	10.1016/j.bmcl.2006.10.080	Neutrophil	1
17095227	10.1016/j.bmcl.2006.10.080	Unchecked	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