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Compound Detail

CHEMBL2087069

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COc1ccc(OC(=O)Nc2cc(C)ccc2C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087069
Phase Preclinical
Structure Type MOL
InChI Key ANFIMJMLNDNCFP-UHFFFAOYSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
4.74
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.89
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21NO3
MW 299.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.89

Activity Summary

IC50 4 meas. best 5.01
EC50 1 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.01 4.995 9800.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.59 4.59 25700.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 4.46 4.46 34500.0 1
Unchecked
CHEMBL612545
 IC50 4.22 4.22 59700.0 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 = 9800.0 nM 5.01 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 = 10400.0 nM 4.98 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 = 25700.0 nM 4.59 Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Transient receptor potential cation channel subfamily A member 1 EC50 = 34500.0 nM 4.46 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Unchecked IC50 = 59700.0 nM 4.22 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