Compound Detail

CHEMBL187544

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O=C(O)COc1cccc2c(CSCC(c3ccccc3)c3ccccc3)coc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL187544
Phase	Preclinical
Structure Type	MOL
InChI Key	QAMJPTABDUNWIG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.5

MW (Da)

5.96

ALogP

HBA

HBD

59.7

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.76

Ki 2 meas. best 6.17

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostacyclin receptor CHEMBL1995	Ki	6.17	6.17	680.0	1
Thromboxane A2 receptor CHEMBL2069	Ki	5.6	5.6	2500.0	1
Homo sapiens CHEMBL372	IC50	4.76	4.73	17300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostacyclin receptor	Ki	=	680.0	nM	6.17	Inhibition of [3H]APS-314d binding to prostacyclin receptors (IP) of human plate...	16078846
Thromboxane A2 receptor	Ki	=	2500.0	nM	5.6	Inhibition of [3H]SQ-29,548 binding to thromboxane A2 receptors (TP) of human pl...	16078846
Homo sapiens	IC50	=	17300.0	nM	4.76	Inhibition of U-46,619 (2 uM) induced platelet aggregation in human platelet ric...	16078846
Homo sapiens	IC50	=	19900.0	nM	4.7	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