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Compound Detail

CHEMBL2087071

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Cc1ccc(C(C)C)c(OC(=O)Nc2ccc(-c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087071
Phase Preclinical
Structure Type MOL
InChI Key YCZHIKCBXULRPP-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
6.40
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.59
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 C23H23NO2
MW 345.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.77

Activity Summary

IC50 4 meas. best 4.93
EC50 2 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.32 5.32 4800.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 4.93 4.715 11700.0 2
Unchecked
CHEMBL612545
 EC50 4.82 4.82 15100.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.78 4.78 16800.0 1
Unchecked
CHEMBL612545
 IC50 4.03 4.03 92500.0 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 = 4800.0 nM 5.32 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 11700.0 nM 4.93 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM... 22503249
Unchecked EC50 = 15100.0 nM 4.82 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily A member 1 IC50 = 16800.0 nM 4.78 Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 31700.0 nM 4.5 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ... 22503249
Unchecked IC50 = 92500.0 nM 4.03 Inhibition of rat TRPV3 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 Transient receptor potential cation channel subfamily M member 8 4
22503249 10.1016/j.bmcl.2012.03.055 Unchecked 3
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