Compound Detail

CHEMBL5437183

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CC1(C)CCC[C@](O)(C(F)(F)F)[C@H]1Cc1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5437183
Phase	Preclinical
Structure Type	MOL
InChI Key	XAUSPLMRLISGMX-DZGCQCFKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.3

MW (Da)

4.49

ALogP

HBA

HBD

20.2

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 7.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL6007	IC50	7.48	7.46	33.0	2
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	6.07	5.94	860.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily A member 1	IC50	=	33.0	nM	7.48	Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with...	36622903
Transient receptor potential cation channel subfamily A member 1	IC50	=	36.0	nM	7.44	Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with...	36622903
Transient receptor potential cation channel subfamily A member 1	IC50	=	860.0	nM	6.07	Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with G...	36622903
Transient receptor potential cation channel subfamily A member 1	IC50	=	1560.0	nM	5.81	Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with G...	36622903

PubMed	DOI	Target Context	# Activities
36622903	10.1021/acs.jmedchem.2c01830	Transient receptor potential cation channel subfamily A member 1	6

Data from ChEMBL 36 via Core Engine