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Compound Detail

CHEMBL482834

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O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482834
Phase Preclinical
Structure Type MOL
InChI Key SDUAWRFBHRAFBM-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

479.4
MW (Da)
4.17
ALogP
5
HBA
1
HBD
79.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15F6N3O3S
MW 479.40
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.50

Activity Summary

IC50 4 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 IC50 7.77 7.77 17.0 1
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 7.62 5.7233 24.0 3

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 = 17.0 nM 7.77 Antagonist activity at rat TRPV1 expressed in human 1321N1 cells assessed as inh... 18722778
Transient receptor potential cation channel subfamily V member 1 IC50 = 24.0 nM 7.62 Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells a... 18722778
Transient receptor potential cation channel subfamily V member 1 IC50 = 14000.0 nM 4.85 Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells a... 18722778
Transient receptor potential cation channel subfamily V member 1 IC50 = 20200.0 nM 4.7 Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells a... 18722778

Literature References

PubMed DOI Target Context # Activities
18722778 10.1016/j.bmc.2008.08.005 Rattus norvegicus 10
18722778 10.1016/j.bmc.2008.08.005 Transient receptor potential cation channel subfamily V member 1 4
18722778 10.1016/j.bmc.2008.08.005 No relevant target 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
18722778 10.1016/j.bmc.2008.08.005 Caco-2 1
18722778 10.1016/j.bmc.2008.08.005 ADMET 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine