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Compound Detail

CHEMBL254778

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O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL254778
Phase Preclinical
Structure Type MOL
InChI Key JFRYYGVYCWYIDQ-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
3.87
ALogP
4
HBA
1
HBD
61.4
PSA (Ų)
0.75
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 C17H15F6N5O
MW 419.33
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.99

Activity Summary

IC50 6 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 7.8 7.245 16.0 4
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 7.8 7.395 16.0 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 = 16.0 nM 7.8 Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockad... 17489570
Transient receptor potential cation channel subfamily V member 1 IC50 = 16.0 nM 7.8 Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as blockade ... 17489570
Transient receptor potential cation channel subfamily V member 1 IC50 = 65.0 nM 7.19 Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockad... 17489570
Transient receptor potential cation channel subfamily V member 1 IC50 = 65.0 nM 7.19 Inhibition of human TRPV1 36395649
Transient receptor potential cation channel subfamily V member 1 IC50 = 102.0 nM 6.99 Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as blockade ... 17489570
Transient receptor potential cation channel subfamily V member 1 IC50 = 160.0 nM 6.8 Antagonist activity at human recombinant TRPV1 assessed as inhibition of capsaic... 20947352

Literature References

PubMed DOI Target Context # Activities
17489570 10.1021/jm060637e Transient receptor potential cation channel subfamily V member 1 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
20947352 10.1016/j.bmcl.2010.09.023 Transient receptor potential cation channel subfamily V member 1 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
36395649 10.1016/j.ejmech.2022.114893 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine