Compound Detail

CHEMBL2087052

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2087052
Phase	Preclinical
Structure Type	MOL
InChI Key	YNRVLEWFYBKYND-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

309.4

MW (Da)

5.67

ALogP

HBA

HBD

29.1

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.08

EC50 3 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	EC50	6.22	6.22	600.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	6.22	6.22	600.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	6.08	6.08	840.0	1
Unchecked CHEMBL612545	IC50	5.96	5.96	1100.0	1
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	IC50	5.92	5.82	1200.0	2
Unchecked CHEMBL612545	EC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily M member 8	EC50	=	600.0	nM	6.22	Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of int...	22503249
Transient receptor potential cation channel subfamily A member 1	EC50	=	600.0	nM	6.22	Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int...	22503249
Transient receptor potential cation channel subfamily A member 1	IC50	=	840.0	nM	6.08	Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u...	22503249
Unchecked	IC50	=	1100.0	nM	5.96	Inhibition of rat TRPV3 expressed in HEK293 cells assessed as reduction in 100 u...	22503249
Unchecked	EC50	=	1200.0	nM	5.92	Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int...	22503249
Transient receptor potential cation channel subfamily M member 8	IC50	=	1200.0	nM	5.92	Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM...	22503249
Transient receptor potential cation channel subfamily M member 8	IC50	=	1900.0	nM	5.72	Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ...	22503249

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

Data from ChEMBL 36 via Core Engine