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Compound Detail

CHEMBL2087043

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Cc1ccc(C(=O)Oc2cc(C)ccc2C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087043
Phase Preclinical
Structure Type MOL
InChI Key CCDYBYFSVMDKQZ-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

268.4
MW (Da)
4.65
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20O2
MW 268.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.45

Activity Summary

IC50 4 meas. best 5.44
EC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.51 5.51 3100.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.44 5.36 3600.0 2
Unchecked
CHEMBL612545
 EC50 5.24 5.24 5700.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.16 6900.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.09 5.09 8100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily A member 1 EC50 = 3100.0 nM 5.51 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 3600.0 nM 5.44 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 = 5200.0 nM 5.28 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ... 22503249
Unchecked EC50 = 5700.0 nM 5.24 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Unchecked IC50 = 6900.0 nM 5.16 Inhibition of rat TRPV3 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Transient receptor potential cation channel subfamily A member 1 IC50 = 8100.0 nM 5.09 Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u... 22503249

Literature References

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