Compound Detail

CHEMBL305076

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CCN1CC/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)S1(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL305076
Phase	Preclinical
Structure Type	MOL
InChI Key	HFWZBWTWCKQUCB-PTNGSMBKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

365.5

MW (Da)

4.38

ALogP

HBA

HBD

57.6

PSA (Å²)

0.85

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase CHEMBL2095157	IC50	8.68	8.68	2.1	1
Rattus norvegicus CHEMBL376	IC50	5.6	5.6	2500.0	1
Unchecked CHEMBL612545	IC50	5.6	5.6	2500.0	1
THP-1 CHEMBL614245	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclooxygenase	IC50	=	2.1	nM	8.68	In vitro inhibitory effect on production of prostaglandin E2 (PGE2) in rat synov...	10821716
Rattus norvegicus	IC50	=	2500.0	nM	5.6	In vitro effect on production of calcium ionophore (A23187) -induced Leukotriene...	10821716
Unchecked	IC50	=	2500.0	nM	5.6	Inhibition of potato tuber 5LOX by polarographic method	20045317
THP-1	IC50	=	10000.0	nM	5.0	In vitro effect on production of lipopolysaccharide (LPS) -induced IL1-beta in h...	10821716

PubMed	DOI	Target Context	# Activities
10821716	10.1021/jm9906015	Rattus norvegicus	5
10821716	10.1021/jm9906015	Cyclooxygenase	1
10821716	10.1021/jm9906015	THP-1	1
20045317	10.1016/j.bmcl.2009.12.047	Unchecked	1

Data from ChEMBL 36 via Core Engine