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

CHEMBL2087062

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)Cc2ccc(-c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087062
Phase Preclinical
Structure Type MOL
InChI Key AZARWECNNYYDFC-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
5.97
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25NO
MW 343.47
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.06

Activity Summary

IC50 4 meas. best 5.41
EC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.41 5.41 3900.0 1
Unchecked
CHEMBL612545
 EC50 5.2 5.2 6300.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.19 5.19 6500.0 1
Unchecked
CHEMBL612545
 IC50 4.53 4.53 29700.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 4.51 4.31 31200.0 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 IC50 = 3900.0 nM 5.41 Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Unchecked EC50 = 6300.0 nM 5.2 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily A member 1 EC50 = 6500.0 nM 5.19 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Unchecked IC50 = 29700.0 nM 4.53 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 = 31200.0 nM 4.51 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 78300.0 nM 4.11 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM... 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