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Compound Detail

CHEMBL2042264

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CC(C(=O)NCc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2042264
Phase Preclinical
Structure Type MOL
InChI Key VYBAYBPEFHPCRU-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
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 6 meas. best 8.29
IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 8.29 7.6475 5.1 4
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 8.12 7.725 7.6 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 5.7 5.7 1990.0 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 Ki = 5.1 nM 8.29 Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as d... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 7.6 nM 8.12 Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as dec... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 12.7 nM 7.9 Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as d... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 44.5 nM 7.35 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 23685943
Transient receptor potential cation channel subfamily V member 1 Ki = 46.2 nM 7.33 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 = 89.0 nM 7.05 Displacement of [3H]RTX from human TRPV1 receptor expressed in CHO cells after 6... 22169633
Transient receptor potential cation channel subfamily V member 1 IC50 = 1990.0 nM 5.7 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 23685943

Literature References

PubMed DOI Target Context # Activities
22169633 10.1016/j.bmc.2011.11.008 Transient receptor potential cation channel subfamily V member 1 6
23685943 10.1016/j.ejmech.2013.04.003 Transient receptor potential cation channel subfamily V member 1 2

Data from ChEMBL 36 via Core Engine