Compound Detail

CHEMBL2234942

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COC(=O)N/N=C/c1coc2ccccc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2234942
Phase	Preclinical
Structure Type	MOL
InChI Key	LGSPFYMTKYJRPR-AWNIVKPZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

246.2

MW (Da)

1.48

ALogP

HBA

HBD

80.9

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	7.04	7.04	91.0	1
Unchecked CHEMBL612545	IC50	5.56	5.56	2770.0	1
Prostaglandin E synthase CHEMBL5658	IC50	5.43	5.43	3700.0	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	5.13	5.13	7430.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	91.0	nM	7.04	Inhibition of human COX-2 by colorimetric assay	38219658
Unchecked	IC50	=	2770.0	nM	5.56	Inhibition of soybean 15-LOX	38219658
Prostaglandin E synthase	IC50	=	3700.0	nM	5.43	Inhibition of human mPGE2S1 using PGH2 as substrate measured after 5 mins by ELI...	38219658
Prostaglandin G/H synthase 1	IC50	=	7430.0	nM	5.13	Inhibition of ovine COX-1 by colorimetric assay	38219658

PubMed	DOI	Target Context	# Activities
38219658	10.1016/j.ejmech.2024.116138	Unchecked	2
-	10.1007/s00044-011-9703-4	HL-60	1
-	10.1007/s00044-011-9703-4	NALM-6	1
38219658	10.1016/j.ejmech.2024.116138	Prostaglandin G/H synthase 1	1
38219658	10.1016/j.ejmech.2024.116138	Prostaglandin G/H synthase 2	1
38219658	10.1016/j.ejmech.2024.116138	Prostaglandin E synthase	1

Data from ChEMBL 36 via Core Engine