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Compound Detail

CHEMBL2442912

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C[C@H](C(=O)NCc1ccc(C(F)(F)F)nc1SC1CCCCC1)c1ccc(NS(C)(=O)=O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2442912
Phase Preclinical
Structure Type MOL
InChI Key SEMPSRFAOIWVCV-AWEZNQCLSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

533.6
MW (Da)
5.46
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.44
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27F4N3O3S2
MW 533.61
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.62

Activity Summary

Ki 3 meas. best 10.3
IC50 1 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 10.3 9.7 0.1 3
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 7.65 7.65 22.3 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 Ki = 0.05 nM 10.3 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24035514
Transient receptor potential cation channel subfamily V member 1 Ki = 0.4 nM 9.4 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24035514
Transient receptor potential cation channel subfamily V member 1 Ki = 0.4 nM 9.4 Antagonist activity at human TRPV1 heterologously expressed in CHO cells assesse... 26474664
Transient receptor potential cation channel subfamily V member 1 IC50 = 22.3 nM 7.65 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24035514

Literature References

PubMed DOI Target Context # Activities
24035514 10.1016/j.bmc.2013.08.015 Transient receptor potential cation channel subfamily V member 1 4
24035514 10.1016/j.bmc.2013.08.015 Rattus norvegicus 3
24035514 10.1016/j.bmc.2013.08.015 Mus musculus 1
26474664 10.1016/j.bmc.2015.10.001 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine