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Compound Detail

CHEMBL2087070

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

Basic Information

ChEMBL ID CHEMBL2087070
Phase Preclinical
Structure Type MOL
InChI Key ZAXOAIRBEHYNES-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
6.03
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.75
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO2
MW 325.45
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.01

Activity Summary

IC50 4 meas. best 5.55
EC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.6 5.6 2500.0 1
Unchecked
CHEMBL612545
 IC50 5.55 5.55 2800.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.39 5.39 4100.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.21 5.07 6100.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.61 4.61 24400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2500.0 nM 5.6 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Unchecked IC50 = 2800.0 nM 5.55 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 = 4100.0 nM 5.39 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 6100.0 nM 5.21 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 = 11800.0 nM 4.93 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 = 24400.0 nM 4.61 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 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