Compound Detail

CHEMBL4161755

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COc1ccc2c(c1)c1c(n2C(=O)c2ccc(Cl)cc2)CC(C)(C)CC1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4161755
Phase	Preclinical
Structure Type	MOL
InChI Key	CKMGIAVCGSOXAT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

381.9

MW (Da)

5.15

ALogP

HBA

HBD

48.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase CHEMBL2094253	IC50	7.3	7.3	50.0	1
Unchecked CHEMBL612545	IC50	7.1	7.1	80.0	1
Cyclooxygenase CHEMBL2095157	IC50	6.85	6.85	141.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	6.01	6.01	970.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclooxygenase	IC50	=	50.0	nM	7.3	Inhibition of human kidney microsomal COX assessed as PGE2 level using arachidon...	29031075
Unchecked	IC50	=	80.0	nM	7.1	Inhibition of dog kidney microsomal COX assessed as PGE2 level using arachidonic...	29031075
Cyclooxygenase	IC50	=	141.0	nM	6.85	Inhibition of rat kidney microsomal COX assessed as PGE2 level using arachidonic...	29031075
Prostaglandin G/H synthase 2	IC50	=	970.0	nM	6.01	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