Compound Detail

CHEMBL189694

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CCC(SCCc1c(CO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL189694
Phase	Preclinical
Structure Type	MOL
InChI Key	ANAJKRIABHPZSH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

476.6

MW (Da)

6.02

ALogP

HBA

HBD

79.9

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.42

Ki 2 meas. best 6.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thromboxane A2 receptor CHEMBL2069	Ki	6.75	6.75	180.0	1
Prostacyclin receptor CHEMBL1995	Ki	5.47	5.47	3400.0	1
Homo sapiens CHEMBL372	IC50	5.42	4.835	3800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thromboxane A2 receptor	Ki	=	180.0	nM	6.75	Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human pl...	16078846
Prostacyclin receptor	Ki	=	3400.0	nM	5.47	Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human plate...	16078846
Homo sapiens	IC50	=	3800.0	nM	5.42	Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet ric...	16078846
Homo sapiens	IC50	=	56000.0	nM	4.25	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