Compound Detail

CHEMBL3576982

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COC(=O)CC[C@@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)C(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12)C(=O)OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3576982
Phase	Preclinical
Structure Type	MOL
InChI Key	HUQKHTMNNVJCEH-DNQXCXABSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

637.7

MW (Da)

1.43

ALogP

HBA

HBD

195.6

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	5.43	5.43	3700.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.08	5.08	8330.0	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	4.7	4.7	20200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	3700.0	nM	5.43	Inhibition of soyabean 5-LOX using arachidonic acid as substrate by microplate s...	25956953
Prostaglandin G/H synthase 2	IC50	=	8330.0	nM	5.08	Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using ara...	25956953
Prostaglandin G/H synthase 1	IC50	=	20200.0	nM	4.7	Inhibition of ovine COX-1 assessed as PGF2alpha formation using arachidonic acid...	25956953

PubMed	DOI	Target Context	# Activities
25956953	10.1016/j.ejmech.2015.04.044	Unchecked	2
25956953	10.1016/j.ejmech.2015.04.044	Prostaglandin G/H synthase 1	1
25956953	10.1016/j.ejmech.2015.04.044	Prostaglandin G/H synthase 2	1

Data from ChEMBL 36 via Core Engine