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Compound Detail

CHEMBL1289953

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Cc1cccc(COc2ccccc2C(=O)N(CCCN)Cc2cccs2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1289953
Phase Preclinical
Structure Type MOL
InChI Key LCQJRANJHOEQFG-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.63
ALogP
4
HBA
1
HBD
55.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O2S
MW 394.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.73

Activity Summary

IC50 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 8.4 7.505 4.0 4
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.14 5.14 7300.0 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 = 4.0 nM 8.4 Inhibition of TRPM8 (unknown origin) 23121096
Transient receptor potential cation channel subfamily M member 8 IC50 = 8.0 nM 8.1 Antagonist activity at TRPM8 (unknown origin) assessed as reduction in calcium i... 27437828
Transient receptor potential cation channel subfamily M member 8 IC50 = 160.0 nM 6.8 Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells a... 20965726
Transient receptor potential cation channel subfamily M member 8 IC50 = 190.0 nM 6.72 Antagonist activity at human TRPM8 receptor expressed in human T-REx-293 cells a... 20965726
Transient receptor potential cation channel subfamily M member 8 IC50 = 7300.0 nM 5.14 Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as inhibitio... 32787109

Literature References

PubMed DOI Target Context # Activities
20965726 10.1016/j.bmcl.2010.09.099 Transient receptor potential cation channel subfamily M member 8 2
23121096 10.1021/jm3011433 Transient receptor potential cation channel subfamily M member 8 1
32787109 10.1021/acs.jmedchem.0c00816 Transient receptor potential cation channel subfamily M member 8 1
27437828 10.1021/acs.jmedchem.6b00305 Transient receptor potential cation channel subfamily M member 8 1

Data from ChEMBL 36 via Core Engine