Compound Detail

CHEMBL4438795

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COc1ccc(CN2CCN(C(=O)c3cc4cc(Cl)ccc4n3Cc3ccc(F)cc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4438795
Phase	Preclinical
Structure Type	MOL
InChI Key	XVHVZESNKQODLO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

492.0

MW (Da)

5.45

ALogP

HBA

HBD

37.7

PSA (Å²)

0.36

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	23.2	1
Unchecked CHEMBL612545	IC50	7.08	7.08	83.5	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	6.71	6.71	195.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	23.21	nM	7.63	Inhibition of human COX-2 using arachidonic acid as substrate incubated for 5 mi...	31299586
Unchecked	IC50	=	83.54	nM	7.08	Inhibition of soyabean 15-LOX preincubated for 5 mins followed by susbtrate addi...	31299586
Prostaglandin G/H synthase 1	IC50	=	195.0	nM	6.71	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