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Compound Detail

CHEMBL3900018

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

Basic Information

ChEMBL ID CHEMBL3900018
Phase Preclinical
Structure Type MOL
InChI Key UDXGBANGPYONOK-UHFFFAOYSA-N
Parent Compound CHEMBL1289953
Active Moiety CHEMBL1289953
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 C23H27ClN2O2S
MW 431.00
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.73

Activity Summary

IC50 5 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 6.38 6.3275 414.0 4
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 5.19 5.19 6500.0 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 = 414.0 nM 6.38 Antagonist activity at human recombinant TRPM8 expressed in HEK293 cells assesse... 27964995
Transient receptor potential cation channel subfamily M member 8 IC50 = 448.0 nM 6.35 Antagonist activity at human recombinant TRPM8 expressed in HEK293 cells assesse... 27964995
Transient receptor potential cation channel subfamily M member 8 IC50 = 446.68 nM 6.35 Antagonist activity at human recombinant TRPM8 expressed in HEK293 cells assesse... 27964995
Transient receptor potential cation channel subfamily M member 8 IC50 = 588.84 nM 6.23 Antagonist activity at human recombinant full length TRPM8 expressed in HEK293 c... 27964995
Transient receptor potential cation channel subfamily M member 8 IC50 = 6500.0 nM 5.19 Antagonist activity at rat TRPM8 expressed in HEK293 cells assessed as reduction... 29939028

Literature References

PubMed DOI Target Context # Activities
27964995 10.1016/j.bmc.2016.11.049 Transient receptor potential cation channel subfamily M member 8 4
27964995 10.1016/j.bmc.2016.11.049 Adrenergic receptor beta 1
27964995 10.1016/j.bmc.2016.11.049 Muscarinic acetylcholine receptor 1
29939028 10.1021/acs.jmedchem.8b00545 Transient receptor potential cation channel subfamily M member 8 1

Data from ChEMBL 36 via Core Engine