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Compound Detail

CHEMBL362673

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O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362673
Phase Preclinical
Structure Type MOL
InChI Key HFYMEXOYISDCMY-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

395.3
MW (Da)
3.36
ALogP
5
HBA
1
HBD
91.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16F3N5O3
MW 395.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -2.15

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 8.52 8.158 3.0 5
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 8.52 7.76 3.0 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 = 3.0 nM 8.52 In vitro inhibition of PMA-activated human TRPV1 receptor in [Ca2+] influx assay 15771431
Transient receptor potential cation channel subfamily V member 1 IC50 = 3.0 nM 8.52 In vitro inhibition of acid activated rat TRPV1 receptor in [Ca2+] influx assay 15771431
Transient receptor potential cation channel subfamily V member 1 IC50 = 3.0 nM 8.52 In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influ... 15771431
Transient receptor potential cation channel subfamily V member 1 IC50 = 4.0 nM 8.4 In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influ... 15771431
Transient receptor potential cation channel subfamily V member 1 IC50 = 6.0 nM 8.22 In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influ... 15771431
Transient receptor potential cation channel subfamily V member 1 IC50 = 74.0 nM 7.13 Inhibition of human transient receptor potential vanilloid 1 receptor (n=6) 15771431
Transient receptor potential cation channel subfamily V member 1 IC50 = 100.0 nM 7.0 Inhibition of rat transient receptor potential vanilloid 1 receptor (n=3) 15771431

Literature References

PubMed DOI Target Context # Activities
15771431 10.1021/jm0495071 Transient receptor potential cation channel subfamily V member 1 7

Data from ChEMBL 36 via Core Engine