Compound Detail

CHEMBL3809156

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COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3809156
Phase	Preclinical
Structure Type	BOTH
InChI Key	CSHFHJNMIMPJST-HOTGVXAUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

-0.51

ALogP

HBA

HBD

139.6

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	7.22	7.22	60.0	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	5.22	5.22	6000.0	1
Unchecked CHEMBL612545	IC50	5.22	5.22	6000.0	1

Parameter	Value	Units	Species
Ka	0.41	10'3/M	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	60.0	nM	7.22	Inhibition of human recombinant COX2 assessed as reduction in PGH2-derived PGF2a...	27019010
Prostaglandin G/H synthase 1	IC50	=	6000.0	nM	5.22	Inhibition of ovine COX1 assessed as reduction in PGH2-derived PGF2alpha using a...	27019010
Unchecked	IC50	=	6000.0	nM	5.22	Inhibition of soybean 5-LOX using arachidonic acid as substrate incubated for 5 ...	27019010

PubMed	DOI	Target Context	# Activities
27019010	10.1021/acs.jmedchem.6b00134	Mus musculus	14
27019010	10.1021/acs.jmedchem.6b00134	Prostaglandin G/H synthase 2	3
27019010	10.1021/acs.jmedchem.6b00134	Prostaglandin G/H synthase 1	3
27019010	10.1021/acs.jmedchem.6b00134	Unchecked	2

Data from ChEMBL 36 via Core Engine