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Compound Detail

CHEMBL1385022

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COc1ccc(NC(=O)Oc2cc(C)ccc2C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1385022
Phase Preclinical
Structure Type MOL
InChI Key VUMWMUKIMAYLFG-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
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 -0.83

Activity Summary

IC50 5 meas. best 5.6
EC50 2 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.6 5.44 2500.0 2
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 IC50 5.35 5.35 4500.0 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 EC50 5.29 5.29 5100.0 1
Transient receptor potential cation channel subfamily A member 1
CHEMBL5160
 EC50 5.13 5.13 7400.0 1
Cholinesterase
CHEMBL5763
 IC50 4.22 4.22 59960.0 1
Unchecked
CHEMBL612545
 IC50 4.19 4.19 64300.0 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 = 2500.0 nM 5.6 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 = 4500.0 nM 5.35 Inhibition of rat TRPA1 expressed in HEK293 cells assessed as reduction in 100 u... 22503249
Transient receptor potential cation channel subfamily M member 8 EC50 = 5100.0 nM 5.29 Activation of rat TRPM8 expressed in HEK293 cells assessed as stimulation of int... 22503249
Transient receptor potential cation channel subfamily M member 8 IC50 = 5200.0 nM 5.28 Inhibition of rat TRPM8 expressed in HEK293 cells assessed as reduction in 20 uM... 22503249
Transient receptor potential cation channel subfamily A member 1 EC50 = 7400.0 nM 5.13 Activation of rat TRPA1 expressed in HEK293 cells assessed as stimulation of int... 22503249
Cholinesterase IC50 = 59960.0 nM 4.22 Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate pre... 28089589
Unchecked IC50 = 64300.0 nM 4.19 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
28089589 10.1016/j.bmc.2016.12.037 Acetylcholinesterase 1
28089589 10.1016/j.bmc.2016.12.037 Cholinesterase 1

Data from ChEMBL 36 via Core Engine