Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2042399

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
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 CHEMBL2042399
Phase Preclinical
Structure Type MOL
InChI Key VYBAYBPEFHPCRU-AWEZNQCLSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
4
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 8 meas. best 9.31
IC50 3 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 9.31 8.1033 0.5 6
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 8.38 7.995 4.2 2
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 6.76 6.19 174.0 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 = 0.49 nM 9.31 Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as d... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 4.16 nM 8.38 Antagonist activity at rat TRPV1 receptor expressed in CHO cells assessed as dec... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 6.6 nM 8.18 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 Ki = 8.3 nM 8.08 Antagonist activity at human TRPV1 receptor expressed in CHO cells assessed as d... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 15.8 nM 7.8 Displacement of [3H]RTX from human TRPV1 receptor expressed in CHO cells after 6... 22169633
Transient receptor potential cation channel subfamily V member 1 Ki = 20.0 nM 7.7 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 Ki = 24.4 nM 7.61 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 = 28.0 nM 7.55 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24035514
Transient receptor potential cation channel subfamily V member 1 IC50 = 174.0 nM 6.76 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 IC50 = 1210.0 nM 5.92 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 IC50 = 1281.0 nM 5.89 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24035514

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
22957803 10.1021/jm300780p Transient receptor potential cation channel subfamily V member 1 4
22957803 10.1021/jm300780p Rattus norvegicus 3
24035514 10.1016/j.bmc.2013.08.015 Transient receptor potential cation channel subfamily V member 1 2

Data from ChEMBL 36 via Core Engine