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Compound Detail

CHEMBL2087044

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Cc1ccc(C(C)C)c(OC(=O)c2ccc(C(C)(C)C)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2087044
Phase Preclinical
Structure Type MOL
InChI Key OTGLWEZBFFJBJV-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
5.64
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.54
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 C21H26O2
MW 310.44
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.65

Activity Summary

IC50 4 meas. best 4.92
EC50 2 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 4.92 4.92 11900.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 4.9 4.9 12700.0 1
Unchecked
CHEMBL612545
 EC50 4.67 4.67 21400.0 1
Unchecked
CHEMBL612545
 IC50 4.56 4.56 27800.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 4.37 4.305 42700.0 2

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 = 11900.0 nM 4.92 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 = 12700.0 nM 4.9 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Unchecked EC50 = 21400.0 nM 4.67 Activation of rat TRPV3 expressed in HEK293 cells assessed as stimulation of int... 22503249
Unchecked IC50 = 27800.0 nM 4.56 Inhibition of rat TRPV3 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 42700.0 nM 4.37 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 = 57800.0 nM 4.24 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM... 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