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Compound Detail

CHEMBL2087045

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Cc1ccc(C(C)C)c(OC(=O)c2ccc(-c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087045
Phase Preclinical
Structure Type MOL
InChI Key WIZVKNOUIYOAEW-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
6.00
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22O2
MW 330.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.44

Activity Summary

IC50 4 meas. best 5.26
EC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.48 5.48 3300.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.26 5.26 5500.0 1
Unchecked
CHEMBL612545
 IC50 5.19 5.19 6500.0 1
Unchecked
CHEMBL612545
 EC50 5.11 5.11 7700.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 4.73 4.7 18600.0 2

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 = 3300.0 nM 5.48 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily A member 1 IC50 = 5500.0 nM 5.26 Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Unchecked IC50 = 6500.0 nM 5.19 Inhibition of rat TRPV3 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Unchecked EC50 = 7700.0 nM 5.11 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 18600.0 nM 4.73 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 = 21200.0 nM 4.67 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ... 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