Compound Detail

CHEMBL4456822

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COc1ccc2[nH]cc(CCNC(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(F)cc3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4456822
Phase	Preclinical
Structure Type	MOL
InChI Key	MOKOWIRMYMOJLV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.9

MW (Da)

5.94

ALogP

HBA

HBD

59.0

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	7.63	7.63	23.3	1
Unchecked CHEMBL612545	IC50	7.18	7.18	66.1	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	6.39	6.39	406.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	23.3	nM	7.63	Inhibition of human COX-2 using arachidonic acid as substrate incubated for 5 mi...	31299586
Unchecked	IC50	=	66.14	nM	7.18	Inhibition of soyabean 15-LOX preincubated for 5 mins followed by susbtrate addi...	31299586
Prostaglandin G/H synthase 1	IC50	=	406.6	nM	6.39	Inhibition of ovine COX-1 using arachidonic acid as substrate incubated for 5 mi...	31299586

PubMed	DOI	Target Context	# Activities
31299586	10.1016/j.ejmech.2019.07.004	Unchecked	2
31299586	10.1016/j.ejmech.2019.07.004	Mus musculus	1
31299586	10.1016/j.ejmech.2019.07.004	RAW264.7	1
31299586	10.1016/j.ejmech.2019.07.004	Prostaglandin G/H synthase 1	1
31299586	10.1016/j.ejmech.2019.07.004	Prostaglandin G/H synthase 2	1

Data from ChEMBL 36 via Core Engine