Compound Detail

CHEMBL2087053

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Cc1ccc(C(C)C)c(C(=O)Nc2ccc(C(F)(F)F)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2087053
Phase	Preclinical
Structure Type	MOL
InChI Key	XBLDZBGXKHILRM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

321.3

MW (Da)

5.39

ALogP

HBA

HBD

29.1

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.5

EC50 3 meas. best 5.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	IC50	5.5	5.43	3200.0	2
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	5.44	5.44	3600.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	5.41	5.41	3900.0	1
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	EC50	4.34	4.34	45800.0	1
Unchecked CHEMBL612545	EC50	4.22	4.22	59700.0	1
Unchecked CHEMBL612545	IC50	4.12	4.12	75100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily M member 8	IC50	=	3200.0	nM	5.5	Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ...	22503249
Transient receptor potential cation channel subfamily A member 1	IC50	=	3600.0	nM	5.44	Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u...	22503249
Transient receptor potential cation channel subfamily A member 1	EC50	=	3900.0	nM	5.41	Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int...	22503249
Transient receptor potential cation channel subfamily M member 8	IC50	=	4400.0	nM	5.36	Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM...	22503249
Transient receptor potential cation channel subfamily M member 8	EC50	=	45800.0	nM	4.34	Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of int...	22503249
Unchecked	EC50	=	59700.0	nM	4.22	Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int...	22503249
Unchecked	IC50	=	75100.0	nM	4.12	Inhibition of rat TRPV3 expressed in HEK293 cells assessed as reduction in 100 u...	22503249

PubMed	DOI	Target Context	# Activities
22503249	10.1016/j.bmcl.2012.03.055	Transient receptor potential cation channel subfamily M member 8	4
22503249	10.1016/j.bmcl.2012.03.055	Unchecked	3
22503249	10.1016/j.bmcl.2012.03.055	Transient receptor potential cation channel subfamily A member 1	3

Data from ChEMBL 36 via Core Engine