Compound Detail

CHEMBL2087046

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COc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2087046
Phase	Preclinical
Structure Type	MOL
InChI Key	BYMCYKLCFBEJPT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

284.4

MW (Da)

4.35

ALogP

HBA

HBD

35.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.57

EC50 2 meas. best 6.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	EC50	6.0	6.0	1000.0	1
Transient receptor potential cation channel subfamily A member 1 CHEMBL5160	IC50	5.57	5.57	2700.0	1
Unchecked CHEMBL612545	EC50	5.31	5.31	4900.0	1
Transient receptor potential cation channel subfamily M member 8 CHEMBL5011	IC50	5.3	5.245	5000.0	2
Unchecked CHEMBL612545	IC50	5.01	5.01	9700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Transient receptor potential cation channel subfamily A member 1	EC50	=	1000.0	nM	6.0	Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int...	22503249
Transient receptor potential cation channel subfamily A member 1	IC50	=	2700.0	nM	5.57	Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u...	22503249
Unchecked	EC50	=	4900.0	nM	5.31	Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int...	22503249
Transient receptor potential cation channel subfamily M member 8	IC50	=	5000.0	nM	5.3	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	=	6500.0	nM	5.19	Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ...	22503249
Unchecked	IC50	=	9700.0	nM	5.01	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	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