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Compound Detail

CHEMBL2042398

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C[C@@H](C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2042398
Phase Preclinical
Structure Type MOL
InChI Key VYBAYBPEFHPCRU-CQSZACIVSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
3.91
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27FN2O3S
MW 406.52
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

Ki 5 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 6.73 6.425 186.0 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 6.66 6.2033 217.0 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 Ki = 186.0 nM 6.73 Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as dec... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 217.0 nM 6.66 Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as d... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 440.0 nM 6.36 Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as d... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 750.0 nM 6.12 Displacement of [3H]RTX from rat TRPV1 receptor expressed in CHO cells after 60 ... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 2590.0 nM 5.59 Displacement of [3H]RTX from human TRPV1 receptor expressed in CHO cells after 6... 22169633

Literature References

PubMed DOI Target Context # Activities
22169633 10.1016/j.bmc.2011.11.008 Transient receptor potential cation channel subfamily V member 1 5

Data from ChEMBL 36 via Core Engine