Compound Detail

CHEMBL472722

Enter ChEMBL ID:

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

Oc1ccc(-c2ssc(=S)c2-c2ccc(O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL472722
Phase	Preclinical
Structure Type	MOL
InChI Key	JFWRDBBCXQILNY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

318.4

MW (Da)

5.28

ALogP

HBA

HBD

40.5

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.22	5.22	6000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.96	4.96	11000.0	1
Prostaglandin G/H synthase 1 CHEMBL2860	IC50	4.7	4.7	20000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	6000.0	nM	5.22	Inhibition of 5LOX in bovine polymorphonuclear leucocytes assessed as leukotrien...	19097798
NON-PROTEIN TARGET	IC50	=	11000.0	nM	4.96	Antioxidant activity assessed as hydroxyl radical scavenging activity	19097798
Prostaglandin G/H synthase 1	IC50	=	20000.0	nM	4.7	Inhibition of COX1 in bovine platelets assessed as formation of 12-hydroxyheptad...	19097798

PubMed	DOI	Target Context	# Activities
19097798	10.1016/j.bmc.2008.11.074	Prostaglandin G/H synthase 1	1
19097798	10.1016/j.bmc.2008.11.074	Prostaglandin G/H synthase 2	1
19097798	10.1016/j.bmc.2008.11.074	Unchecked	1
19097798	10.1016/j.bmc.2008.11.074	NON-PROTEIN TARGET	1
19097798	10.1016/j.bmc.2008.11.074	MONO-MAC-6	1

Data from ChEMBL 36 via Core Engine