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Compound Detail

CHEMBL179739

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O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ncccc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL179739
Phase Preclinical
Structure Type MOL
InChI Key FADBMGBZPIJMIQ-UHFFFAOYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

418.3
MW (Da)
4.47
ALogP
3
HBA
1
HBD
48.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16F6N4O
MW 418.34
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.87

Activity Summary

IC50 8 meas. best 8.52
Ki 1 meas. best 7.42

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 8.25 3.0 6
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 8.4 7.725 4.0 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 7.42 7.42 38.0 1

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 anandamide activated human TRPV1 receptor in [Ca2+] influ... 15771431
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 PMA-activated human TRPV1 receptor in [Ca2+] influx assay 15771431
Transient receptor potential cation channel subfamily V member 1 IC50 = 4.0 nM 8.4 In vitro inhibition of acid activated rat TRPV1 receptor in [Ca2+] influx assay 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 = 5.0 nM 8.3 In vitro inhibition of anandamide activated human TRPV1 receptor in [Ca2+] influ... 15771431
Transient receptor potential cation channel subfamily V member 1 Ki = 38.0 nM 7.42 Displacement of [3H]resiniferatoxin from human Transient receptor potential vani... 15771431
Transient receptor potential cation channel subfamily V member 1 IC50 = 57.0 nM 7.24 Inhibition of human transient receptor potential vanilloid 1 receptor (n=13) 15771431
Transient receptor potential cation channel subfamily V member 1 IC50 = 90.0 nM 7.05 Inhibition of rat transient receptor potential vanilloid 1 receptor (n=4) 15771431

Literature References

PubMed DOI Target Context # Activities
15771431 10.1021/jm0495071 Transient receptor potential cation channel subfamily V member 1 9

Data from ChEMBL 36 via Core Engine