Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2087064

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc(C(C)C)c(NC(=O)CCCCCCCc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087064
Phase Preclinical
Structure Type MOL
InChI Key ZIJWWPDYSCPZJK-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.5
MW (Da)
6.64
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H33NO
MW 351.53
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 6.52
EC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 6.52 6.285 300.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 6.1 6.1 800.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.85 5.85 1400.0 1
Unchecked
CHEMBL612545
 IC50 4.4 4.4 39500.0 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 IC50 = 300.0 nM 6.52 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ... 22503249
Transient receptor potential cation channel subfamily A member 1 EC50 = 800.0 nM 6.1 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 900.0 nM 6.05 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM... 22503249
Transient receptor potential cation channel subfamily A member 1 IC50 = 1400.0 nM 5.85 Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Unchecked IC50 = 39500.0 nM 4.4 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