Compound Detail

CHEMBL291543

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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	CHEMBL291543
Phase	Preclinical
Structure Type	MOL
InChI Key	HFWZBWTWCKQUCB-RVDMUPIBSA-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 6 meas. best 8.02

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclooxygenase CHEMBL2095157	IC50	8.02	8.02	9.5	1
Unchecked CHEMBL612545	IC50	7.96	7.96	11.0	1
Rattus norvegicus CHEMBL376	IC50	5.6	5.55	2500.0	2
THP-1 CHEMBL614245	IC50	5.0	5.0	10000.0	1
Homo sapiens CHEMBL372	IC50	4.57	4.57	27000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclooxygenase	IC50	=	9.5	nM	8.02	In vitro inhibitory effect on production of prostaglandin E2 (PGE2) in rat synov...	10821716
Unchecked	IC50	=	11.0	nM	7.96	Inhibitory effect on production of cyclooxygenase-2 (COX-2) prostaglandin E2 (PG...	10821716
Rattus norvegicus	IC50	=	2500.0	nM	5.6	In vitro effect on production of calcium ionophore (A23187) -induced Leukotriene...	10821716
Rattus norvegicus	IC50	=	3190.0	nM	5.5	Inhibitory effect for increase in plasma prostaglandin E2 (PGE2) level after ara...	10821716
THP-1	IC50	=	10000.0	nM	5.0	In vitro effect on production of lipopolysaccharide (LPS) -induced IL1-beta in h...	10821716
Homo sapiens	IC50	=	27000.0	nM	4.57	Inhibitory effect on production of (COX-1) thromboxane B2 (TXB2) in human platel...	10821716

PubMed	DOI	Target Context	# Activities
10821716	10.1021/jm9906015	Rattus norvegicus	9
10821716	10.1021/jm9906015	Cyclooxygenase	2
10821716	10.1021/jm9906015	THP-1	1
10821716	10.1021/jm9906015	Homo sapiens	1
10821716	10.1021/jm9906015	Unchecked	1

Data from ChEMBL 36 via Core Engine