Compound Detail

CHEMBL4636830

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CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4636830
Phase	Preclinical
Structure Type	MOL
InChI Key	WQJZGZRGXVDCJN-FOWTUZBSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

330.5

MW (Da)

5.54

ALogP

HBA

HBD

54.4

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 5.31

IC50 2 meas. best 5.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	IC50	5.52	5.52	3000.0	1
Peroxisome proliferator-activated receptor gamma CHEMBL235	EC50	5.31	5.31	4900.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	5.11	5.11	7800.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	5.08	5.08	8400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily M member 8	IC50	=	3000.0	nM	5.52	Antagonist activity at rat TRPM8 transfected in HEK293 cells assessed as inhibit...	38408345
Peroxisome proliferator-activated receptor gamma	EC50	=	4900.0	nM	5.31	Agonist activity at GAL4-tagged PPARgamma (unknown origin) transiently expressed...	32315173
Transient receptor potential cation channel subfamily A member 1	EC50	=	7800.0	nM	5.11	Agonist activity at rat TRPA1 transfected in HEK293 cells assessed as increase i...	38408345
Transient receptor potential cation channel subfamily A member 1	IC50	=	8400.0	nM	5.08	Antagonist activity at rat TRPA1 transfected in HEK293 cells assessed as desensi...	38408345

PubMed	DOI	Target Context	# Activities
38408345	10.1021/acs.jnatprod.3c00831	Transient receptor potential cation channel subfamily A member 1	3
32315173	10.1021/acs.jnatprod.9b01284	Peroxisome proliferator-activated receptor gamma	1
38408345	10.1021/acs.jnatprod.3c00831	Transient receptor potential cation channel subfamily M member 8	1
38408345	10.1021/acs.jnatprod.3c00831	Transient receptor potential cation channel subfamily V member 1	1
38116428	10.1021/acsmedchemlett.3c00352	NACHT, LRR and PYD domains-containing protein 3	1

Data from ChEMBL 36 via Core Engine