Compound Detail

CHEMBL16855

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CON(C)C1=NC(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL16855
Phase	Preclinical
Structure Type	MOL
InChI Key	BOYUPSDAYQVTDE-PTNGSMBKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.5

MW (Da)

4.45

ALogP

HBA

HBD

62.1

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL4321	IC50	5.8	5.8	1600.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	5.24	5.24	5800.0	1
Prostaglandin G/H synthase 2 CHEMBL230	IC50	4.75	4.75	18000.0	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	4.29	4.29	51000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	1600.0	nM	5.8	IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell ...	10197959
Prostaglandin G/H synthase 1	IC50	=	5800.0	nM	5.24	IC50 against Prostaglandin G/H synthase 1 from human platelet rich plasma	10197959
Prostaglandin G/H synthase 2	IC50	=	18000.0	nM	4.75	IC50 against recombinant human Prostaglandin G/H synthase 2	10197959
Prostaglandin G/H synthase 1	IC50	=	51000.0	nM	4.29	IC50 against ovine Prostaglandin G/H synthase 1	10197959

PubMed	DOI	Target Context	# Activities
10197959	10.1021/jm9805081	Rattus norvegicus	4
10197959	10.1021/jm9805081	Prostaglandin G/H synthase 2	2
10197959	10.1021/jm9805081	Prostaglandin G/H synthase 1	2
10197959	10.1021/jm9805081	Mus musculus	1

Data from ChEMBL 36 via Core Engine