Compound Detail

CHEMBL190288

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CC(c1ccccc1)(c1ccccc1)S(=O)(=O)CCc1c(CO)oc2c(OCC(=O)O)cccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL190288
Phase	Preclinical
Structure Type	MOL
InChI Key	MBZZAZPECJKQCO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.6

MW (Da)

4.31

ALogP

HBA

HBD

114.0

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.51

Ki 2 meas. best 8.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thromboxane A2 receptor CHEMBL2069	Ki	8.37	8.37	4.3	1
Homo sapiens CHEMBL372	IC50	6.51	6.015	310.0	2
Prostacyclin receptor CHEMBL1995	Ki	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thromboxane A2 receptor	Ki	=	4.3	nM	8.37	Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human pl...	16078846
Homo sapiens	IC50	=	310.0	nM	6.51	Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet ric...	16078846
Prostacyclin receptor	Ki	=	1900.0	nM	5.72	Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human plate...	16078846
Homo sapiens	IC50	=	3000.0	nM	5.52	Inhibition of ADP (5 uM) induced platelet aggregation in human platelet rich pla...	16078846

PubMed	DOI	Target Context	# Activities
16078846	10.1021/jm050194z	Homo sapiens	2
16078846	10.1021/jm050194z	Prostacyclin receptor	1
16078846	10.1021/jm050194z	Thromboxane A2 receptor	1

Data from ChEMBL 36 via Core Engine