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Compound Detail

CHEMBL2087055

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Cc1ccc(C(C)C)c(C(=O)Nc2ccc(Cl)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087055
Phase Preclinical
Structure Type MOL
InChI Key IKKLNZUWXBOJSQ-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

287.8
MW (Da)
5.02
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.84
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClNO
MW 287.79
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.36

Activity Summary

IC50 4 meas. best 5.32
EC50 2 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 EC50 6.07 6.07 850.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.32 5.31 4800.0 2
Unchecked
CHEMBL612545
 IC50 5.31 5.31 4900.0 1
Unchecked
CHEMBL612545
 EC50 4.93 4.93 11800.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.58 4.58 26150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily M member 8 EC50 = 850.0 nM 6.07 Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 4800.0 nM 5.32 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ... 22503249
Unchecked IC50 = 4900.0 nM 5.31 Inhibition of rat TRPV3 expressed in HEK293 cells assessed as reduction in 100 u... 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
Unchecked EC50 = 11800.0 nM 4.93 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily A member 1 IC50 = 26150.0 nM 4.58 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 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