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Compound Detail

CHEMBL2430154

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Cc1cc(C)c2c(c1)/C(=C/c1ccccc1)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2430154
Phase Preclinical
Structure Type MOL
InChI Key MTPJSRQBSRRKGM-GDNBJRDFSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
3.97
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14O2
MW 250.30
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.15

Activity Summary

IC50 3 meas. best 6.1
EC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 6.1 6.1 800.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 6.0 5.86 1000.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.96 5.96 1100.0 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 IC50 = 800.0 nM 6.1 Antagonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells asses... 23993334
Transient receptor potential cation channel subfamily M member 8 IC50 = 1000.0 nM 6.0 Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells asses... 23993334
Transient receptor potential cation channel subfamily A member 1 EC50 = 1100.0 nM 5.96 Agonist activity at rat recombinant TRPA1 overexpressed in HEK293 cells assessed... 23993334
Transient receptor potential cation channel subfamily M member 8 IC50 = 1900.0 nM 5.72 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