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Compound Detail

CHEMBL2177429

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

Basic Information

ChEMBL ID CHEMBL2177429
Phase Preclinical
Structure Type MOL
InChI Key ZBCNEJFPFPEMEX-HNNXBMFYSA-N
1
Targets
25
Activities
3
Assay Types
0
PK Parameters
13
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 17 meas. best 11.0
IC50 7 meas. best 9.1
EC50 1 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 11.0 9.2629 0.0 17
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 IC50 9.1 8.5857 0.8 7
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 EC50 8.65 8.65 2.2 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 = 0.01 nM 11.0 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24035514
Transient receptor potential cation channel subfamily V member 1 Ki = 0.01 nM 11.0 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 Ki = 0.2 nM 9.7 Binding affinity to human TRPV1 expressed in HEK293 cells assessed as inhibition... 37713804
Transient receptor potential cation channel subfamily V member 1 Ki = 0.2 nM 9.7 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as reductio... 30078610
Transient receptor potential cation channel subfamily V member 1 Ki = 0.2 nM 9.7 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 24948568
Transient receptor potential cation channel subfamily V member 1 Ki = 0.2 nM 9.7 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24035514
Transient receptor potential cation channel subfamily V member 1 Ki = 0.2 nM 9.7 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 at human TRPV1 expressed in CHO cells assessed as inhibition... 34273488
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.8 nM 9.1 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 22957803
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.8 nM 9.1 Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibit... 37713804
Transient receptor potential cation channel subfamily V member 1 IC50 = 0.8 nM 9.1 Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibiti... 24035514
Transient receptor potential cation channel subfamily V member 1 Ki = 1.26 nM 8.9 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 26860926
Transient receptor potential cation channel subfamily V member 1 Ki = 1.26 nM 8.9 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 27317643
Transient receptor potential cation channel subfamily V member 1 Ki = 1.26 nM 8.9 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 33385210
Transient receptor potential cation channel subfamily V member 1 EC50 = 2.22 nM 8.65 Antagonist activity at recombinant human TRPV1 expressed in CHO cells assessed a... 31472474
Transient receptor potential cation channel subfamily V member 1 Ki = 2.95 nM 8.53 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 = 2.95 nM 8.53 Displacement of [3H]-resiniferatoxin from human TRPV1 expressed in CHO cells inc... 27317643
Transient receptor potential cation channel subfamily V member 1 Ki = 2.95 nM 8.53 Displacement of [3H]RTX from human TRPV1 expressed in CHO cell membranes after 4... 28892388
Transient receptor potential cation channel subfamily V member 1 Ki = 2.94 nM 8.53 Displacement of [3H]MPOU from human TRPV1 expressed in CHO cell membranes after ... 28892388
Transient receptor potential cation channel subfamily V member 1 Ki = 2.95 nM 8.53 Displacement of [3H]RTX from human TRPV1 expressed in CHO cells 33385210

Literature References

PubMed DOI Target Context # Activities
22957803 10.1021/jm300780p Rattus norvegicus 5
22957803 10.1021/jm300780p Transient receptor potential cation channel subfamily V member 1 5
24035514 10.1016/j.bmc.2013.08.015 Transient receptor potential cation channel subfamily V member 1 4
22957803 10.1021/jm300780p Mus musculus 3
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
31472474 10.1016/j.ejmech.2019.111634 Transient receptor potential cation channel subfamily V member 1 3
33385210 10.1021/acs.jmedchem.0c00982 Transient receptor potential cation channel subfamily V member 1 3
37713804 10.1016/j.ejmech.2023.115806 Transient receptor potential cation channel subfamily V member 1 3
24948568 10.1016/j.bmcl.2014.05.074 Transient receptor potential cation channel subfamily V member 1 2
28892388 10.1021/acs.jmedchem.7b00859 Transient receptor potential cation channel subfamily V member 1 2
30078610 10.1016/j.bmc.2018.07.040 Transient receptor potential cation channel subfamily V member 1 1
34273488 10.1016/j.bmcl.2021.128266 Transient receptor potential cation channel subfamily V member 1 1

Data from ChEMBL 36 via Core Engine