Compound Detail

CHEMBL190840

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CC(SCCc1c(CCCO)oc2c(OCC(=O)O)cccc12)(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL190840
Phase	Preclinical
Structure Type	MOL
InChI Key	LNTABHGFMNMMDA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

490.6

MW (Da)

6.06

ALogP

HBA

HBD

79.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.54

Ki 2 meas. best 7.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thromboxane A2 receptor CHEMBL2069	Ki	7.14	7.14	72.0	1
Homo sapiens CHEMBL372	IC50	5.54	5.295	2900.0	2
Prostacyclin receptor CHEMBL1995	Ki	5.24	5.24	5800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Thromboxane A2 receptor	Ki	=	72.0	nM	7.14	Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human pl...	16078846
Homo sapiens	IC50	=	2900.0	nM	5.54	Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet ric...	16078846
Prostacyclin receptor	Ki	=	5800.0	nM	5.24	Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human plate...	16078846
Homo sapiens	IC50	=	9000.0	nM	5.05	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