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

CHEMBL2087058

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(C(=O)NCCc2c[nH]c3ccc(OCc4ccccc4)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087058
Phase Preclinical
Structure Type MOL
InChI Key HEOJQNBCCBBALV-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
6.15
ALogP
2
HBA
2
HBD
54.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N2O2
MW 426.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.73

Activity Summary

IC50 4 meas. best 4.38
EC50 1 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 4.59 4.59 25900.0 1
Unchecked
CHEMBL612545
 IC50 4.38 4.38 41900.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 4.21 4.185 61400.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.15 4.15 70200.0 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 = 25900.0 nM 4.59 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Unchecked IC50 = 41900.0 nM 4.38 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 = 61400.0 nM 4.21 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 = 69400.0 nM 4.16 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ... 22503249
Transient receptor potential cation channel subfamily A member 1 IC50 = 70200.0 nM 4.15 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