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Compound Detail

CHEMBL2177428

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CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2177428
Phase Preclinical
Structure Type MOL
InChI Key ZBCNEJFPFPEMEX-UHFFFAOYSA-N
1
Targets
18
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

516.6
MW (Da)
4.27
ALogP
5
HBA
2
HBD
91.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28F4N4O3S
MW 516.56
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -1.77

Activity Summary

Ki 12 meas. best 10.7
IC50 6 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 10.7 9.345 0.0 12
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 8.59 8.2017 2.6 6

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 = 0.02 nM 10.7 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 25659771
Transient receptor potential cation channel subfamily V member 1 Ki = 0.02 nM 10.7 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 25937016
Transient receptor potential cation channel subfamily V member 1 Ki = 0.23 nM 9.64 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 23685943
Transient receptor potential cation channel subfamily V member 1 Ki = 0.3 nM 9.52 Antagonist activity at human TRPV1 heterologously expressed in CHO cells assesse... 26474664
Transient receptor potential cation channel subfamily V member 1 Ki = 0.3 nM 9.52 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 25937016
Transient receptor potential cation channel subfamily V member 1 Ki = 0.3 nM 9.52 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 25659771
Transient receptor potential cation channel subfamily V member 1 Ki = 0.3 nM 9.52 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 Ki = 0.3 nM 9.52 Antagonist activity against human TRPV1 expressed in CHO cells assessed as inhib... 25011915
Transient receptor potential cation channel subfamily V member 1 Ki = 2.22 nM 8.65 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 27317643
Transient receptor potential cation channel subfamily V member 1 Ki = 2.22 nM 8.65 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 26860926
Transient receptor potential cation channel subfamily V member 1 IC50 = 2.56 nM 8.59 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 25937016
Transient receptor potential cation channel subfamily V member 1 IC50 = 2.56 nM 8.59 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 25659771
Transient receptor potential cation channel subfamily V member 1 IC50 = 4.5 nM 8.35 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 23685943
Transient receptor potential cation channel subfamily V member 1 Ki = 7.9 nM 8.1 Displacement of [3H]RTX from human TRPV1 expressed in CHO cells after 60 mins by... 26860926
Transient receptor potential cation channel subfamily V member 1 Ki = 7.9 nM 8.1 Displacement of [3H]-resiniferatoxin from human TRPV1 expressed in CHO cells inc... 27317643
Transient receptor potential cation channel subfamily V member 1 IC50 = 8.4 nM 8.08 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 IC50 = 15.8 nM 7.8 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 25937016
Transient receptor potential cation channel subfamily V member 1 IC50 = 15.8 nM 7.8 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 25659771

Literature References

PubMed DOI Target Context # Activities
25659771 10.1016/j.ejmech.2015.02.001 Transient receptor potential cation channel subfamily V member 1 4
25937016 10.1016/j.bmcl.2015.04.024 Transient receptor potential cation channel subfamily V member 1 4
26860926 10.1016/j.bmc.2016.01.051 Transient receptor potential cation channel subfamily V member 1 3
27317643 10.1016/j.bmcl.2016.06.010 Transient receptor potential cation channel subfamily V member 1 3
22957803 10.1021/jm300780p Transient receptor potential cation channel subfamily V member 1 2
23685943 10.1016/j.ejmech.2013.04.003 Transient receptor potential cation channel subfamily V member 1 2
25011915 10.1016/j.bmcl.2014.05.072 Transient receptor potential cation channel subfamily V member 1 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