Compound Detail

CHEMBL296720

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(O)c1ccc2c(c1)C(SCCNS(=O)(=O)c1cccnc1)c1ccccc1CO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL296720
Phase	Preclinical
Structure Type	MOL
InChI Key	WRJNCTCXXBJSPT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.6

MW (Da)

3.47

ALogP

HBA

HBD

105.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.85

Ki 3 meas. best 7.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Thromboxane A2 receptor CHEMBL2069	Ki	7.33	7.33	47.0	2
Unchecked CHEMBL612545	Ki	7.33	7.33	47.0	1
Thromboxane-A synthase CHEMBL1835	IC50	5.85	5.85	1400.0	2
Thromboxane-A synthase CHEMBL4028	IC50	5.85	5.85	1400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	47.0	nM	7.33	Tested for specific binding of radioligand [3H]U-46619 to thromboxane A2/prostag...	8496929
Thromboxane A2 receptor	Ki	=	47.0	nM	7.33	Inhibition of the thromboxane A2 receptor assayed by binding to guinea pig plate...	1388207
Thromboxane A2 receptor	Ki	=	47.0	nM	7.33	Binding affinity at TXA2 receptor by measuring its ability to displace [3H]U-466...	1388207
Thromboxane-A synthase	IC50	=	1400.0	nM	5.85	Activity against TXA2 synthase in bovine platelet microsome	8496929
Thromboxane-A synthase	IC50	=	1400.0	nM	5.85	Inhibitory effect against thromboxane A2 synthase binding to bovine platelets	1388207
Thromboxane-A synthase	IC50	=	1400.0	nM	5.85	Compound was tested for its inhibitory activity against TXA2 synthase obtained f...	1388207

PubMed	DOI	Target Context	# Activities
1388207	10.1021/jm00096a016	Thromboxane A2 receptor	6
1388207	10.1021/jm00096a016	Thromboxane-A synthase	4
8496929	10.1021/jm00063a011	Unchecked	1
8496929	10.1021/jm00063a011	Thromboxane-A synthase	1

Data from ChEMBL 36 via Core Engine