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Compound Detail

CHEMBL2430153

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CCC/C=C1\OC(=O)c2c(C)cc(C)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2430153
Phase Preclinical
Structure Type MOL
InChI Key LCBSEHSZZUTWLF-SDQBBNPISA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

216.3
MW (Da)
3.61
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16O2
MW 216.28
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 1.24

Activity Summary

IC50 3 meas. best 5.6
EC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.6 5.385 2500.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.55 5.55 2800.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.48 5.48 3300.0 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 = 2500.0 nM 5.6 Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells asses... 23993334
Transient receptor potential cation channel subfamily A member 1 EC50 = 2800.0 nM 5.55 Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed... 23993334
Transient receptor potential cation channel subfamily A member 1 IC50 = 3300.0 nM 5.48 Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells asses... 23993334
Transient receptor potential cation channel subfamily M member 8 IC50 = 6800.0 nM 5.17 Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells asses... 23993334

Literature References

PubMed DOI Target Context # Activities
23993334 10.1016/j.bmcl.2013.08.039 Transient receptor potential cation channel subfamily M member 8 4
23993334 10.1016/j.bmcl.2013.08.039 Transient receptor potential cation channel subfamily A member 1 3

Data from ChEMBL 36 via Core Engine