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Compound Detail

CHEMBL183121

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CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183121
Phase Preclinical
Structure Type MOL
InChI Key JWPYMHAYISNKIC-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
5.30
ALogP
2
HBA
1
HBD
42.0
PSA (Ų)
0.71
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 C22H22N2O
MW 330.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.56

Activity Summary

IC50 4 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 8.1 7.805 8.0 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 7.96 7.67 11.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transient receptor potential cation channel subfamily V member 1 IC50 = 8.0 nM 8.1 Antagonist activity against low pH(5.0-5.5)-activated rat VR1 16870426
Transient receptor potential cation channel subfamily V member 1 IC50 = 11.0 nM 7.96 Antagonist activity against capsaicin-activated human VR1 by FLIPR assay 16870426
Transient receptor potential cation channel subfamily V member 1 IC50 = 31.0 nM 7.51 In vitro antagonistic activity on VR1 receptor in [Ca2+] influx assay in rat dor... 15664827
Transient receptor potential cation channel subfamily V member 1 IC50 = 42.0 nM 7.38 Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells a... 18722778

Literature References

PubMed DOI Target Context # Activities
15664827 10.1016/j.bmcl.2004.11.033 Transient receptor potential cation channel subfamily V member 1 2
16870426 10.1016/j.bmcl.2006.07.010 Transient receptor potential cation channel subfamily V member 1 2
18722778 10.1016/j.bmc.2008.08.005 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine