Compound Detail

CHEMBL3576973

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Cc1ccc(S(=O)(=O)n2cc(C(=O)C(=O)NCC(=O)NCC(=O)O)c3ccccc32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3576973
Phase	Preclinical
Structure Type	MOL
InChI Key	BQQVMMHEBLDZBH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.5

MW (Da)

0.69

ALogP

HBA

HBD

151.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.3

Ki 2 meas. best 6.63

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	8.3	8.3	5.0	1
Unchecked CHEMBL612545	Ki	6.63	6.63	232.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	6.05	6.05	890.0	1
Prostaglandin G/H synthase 2 CHEMBL230	Ki	5.51	5.51	3122.0	1

Parameter	Value	Units	Species
Ka	2.99	10'5/M	Glycine max
Ka	1.9	10'3/M	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	5.0	nM	8.3	Inhibition of soyabean 5-LOX using arachidonic acid as substrate by microplate s...	25956953
Unchecked	Ki	=	232.0	nM	6.63	Competitive inhibition of soyabean 5-LOX by UV-Visible spectrophotometry	25956953
Prostaglandin G/H synthase 2	IC50	=	890.0	nM	6.05	Inhibition of human recombinant COX-2 assessed as PGF2 alpha formation using ara...	25956953
Prostaglandin G/H synthase 2	Ki	=	3122.0	nM	5.51	Competitive inhibition of human recombinant COX-2 by UV-Visible spectrophotometr...	25956953

PubMed	DOI	Target Context	# Activities
25956953	10.1016/j.ejmech.2015.04.044	Unchecked	6
25956953	10.1016/j.ejmech.2015.04.044	Prostaglandin G/H synthase 2	5
25956953	10.1016/j.ejmech.2015.04.044	Mus musculus	1
25956953	10.1016/j.ejmech.2015.04.044	Prostaglandin G/H synthase 1	1

Data from ChEMBL 36 via Core Engine