Compound Detail

CHEMBL2087068

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Cc1ccc(C(C)C)c(NC(=O)Oc2ccc(-c3ccccc3)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2087068
Phase	Preclinical
Structure Type	MOL
InChI Key	PMSONNCQMRASIR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.4

MW (Da)

6.40

ALogP

HBA

HBD

38.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.37

EC50 2 meas. best 5.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	5.37	5.37	4300.0	1
Unchecked CHEMBL612545	EC50	5.28	5.28	5200.0	1
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	IC50	5.22	5.005	6000.0	2
Unchecked CHEMBL612545	IC50	5.02	5.02	9600.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	4.9	4.9	12700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily A member 1	IC50	=	4300.0	nM	5.37	Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u...	22503249
Unchecked	EC50	=	5200.0	nM	5.28	Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int...	22503249
Transient receptor potential cation channel subfamily M member 8	IC50	=	6000.0	nM	5.22	Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ...	22503249
Unchecked	IC50	=	9600.0	nM	5.02	Inhibition of rat TRPV3 expressed in HEK293 cells assessed as reduction in 100 u...	22503249
Transient receptor potential cation channel subfamily A member 1	EC50	=	12700.0	nM	4.9	Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int...	22503249
Transient receptor potential cation channel subfamily M member 8	IC50	=	16200.0	nM	4.79	Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM...	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