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Compound Detail

CHEMBL2087054

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Cc1ccc(C(C)C)c(C(=O)Nc2ccc(-c3ccccc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087054
Phase Preclinical
Structure Type MOL
InChI Key AMRILNBNWHWGEX-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
6.04
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.62
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO
MW 329.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.95

Activity Summary

IC50 4 meas. best 5.47
EC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.47 5.19 3400.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.47 5.47 3400.0 1
Unchecked
CHEMBL612545
 EC50 5.44 5.44 3600.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 4.96 4.96 11100.0 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 = 3400.0 nM 5.47 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 = 3400.0 nM 5.47 Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Unchecked EC50 = 3600.0 nM 5.44 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of rat TRPV3 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Transient receptor potential cation channel subfamily A member 1 EC50 = 11100.0 nM 4.96 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 12300.0 nM 4.91 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 0.25 ... 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