Compound Detail

CHEMBL4169030

Enter ChEMBL ID:

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

COc1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)CC(C)(C)CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4169030
Phase	Preclinical
Structure Type	MOL
InChI Key	AJUWJSDGDGYFBT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

367.9

MW (Da)

5.51

ALogP

HBA

HBD

31.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase CHEMBL2094253	IC50	7.36	7.36	44.0	1
Unchecked CHEMBL612545	IC50	7.11	7.11	77.0	1
Cyclooxygenase CHEMBL2095157	IC50	6.88	6.88	132.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	6.04	6.04	910.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclooxygenase	IC50	=	44.0	nM	7.36	Inhibition of human kidney microsomal COX assessed as PGE2 level using arachidon...	29031075
Unchecked	IC50	=	77.0	nM	7.11	Inhibition of dog kidney microsomal COX assessed as PGE2 level using arachidonic...	29031075
Cyclooxygenase	IC50	=	132.0	nM	6.88	Inhibition of rat kidney microsomal COX assessed as PGE2 level using arachidonic...	29031075
Prostaglandin G/H synthase 2	IC50	=	910.0	nM	6.04	Inhibition of human COX-2 using [14C]-arachidonic acid as substrate preincubated...	29031075

PubMed	DOI	Target Context	# Activities
29031075	10.1016/j.ejmech.2017.09.056	Rattus norvegicus	4
29031075	10.1016/j.ejmech.2017.09.056	Prostaglandin G/H synthase 2	2
29031075	10.1016/j.ejmech.2017.09.056	Cyclooxygenase	2
29031075	10.1016/j.ejmech.2017.09.056	COX-1/COX-2	1
29031075	10.1016/j.ejmech.2017.09.056	Prostaglandin G/H synthase 1	1
29031075	10.1016/j.ejmech.2017.09.056	Unchecked	1

Data from ChEMBL 36 via Core Engine