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Compound Detail

CHEMBL2443061

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O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)C[C@@H](O)c1cccc(Cl)c1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2443061
Phase Preclinical
Structure Type MOL
InChI Key UQEATFAWAKBMKD-QGZVFWFLSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

456.9
MW (Da)
5.12
ALogP
4
HBA
2
HBD
71.0
PSA (Ų)
0.66
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClF3N2O4
MW 456.85
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.99

Activity Summary

IC50 2 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily M member 8
CHEMBL1075319
 IC50 8.05 8.05 8.9 1
Transient receptor potential cation channel subfamily M member 8
CHEMBL5011
 IC50 7.78 7.78 16.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4978.0 ng.hr.mL-1 Rattus norvegicus
Cmax 2381.53 nM Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

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 = 8.9 nM 8.05 Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition... 24055075
Transient receptor potential cation channel subfamily M member 8 IC50 = 16.5 nM 7.78 Antagonist activity at rat TRPM8 by 45Ca2+ uptake assay 24055075

Literature References

PubMed DOI Target Context # Activities
24055075 10.1016/j.bmc.2013.08.031 Rattus norvegicus 8
24055075 10.1016/j.bmc.2013.08.031 Mus musculus 3
24055075 10.1016/j.bmc.2013.08.031 Transient receptor potential cation channel subfamily M member 8 2
24055075 10.1016/j.bmc.2013.08.031 Liver microsomes 2
24055075 10.1016/j.bmc.2013.08.031 Liver 2
24055075 10.1016/j.bmc.2013.08.031 ADMET 1
24055075 10.1016/j.bmc.2013.08.031 Transient receptor potential cation channel subfamily A member 1 1
24055075 10.1016/j.bmc.2013.08.031 Transient receptor potential cation channel subfamily V member 4 1
24055075 10.1016/j.bmc.2013.08.031 Transient receptor potential cation channel subfamily V member 3 1
24055075 10.1016/j.bmc.2013.08.031 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine