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Compound Detail

CHEMBL3689037

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C[C@H](C(=O)NCc1cc(C(C)(C)C)nn1-c1cccc(Cl)c1)c1ccc(NS(C)(=O)=O)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3689037
Phase Preclinical
Structure Type MOL
InChI Key WVJARZWJWNGZDX-HNNXBMFYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

507.0
MW (Da)
4.75
ALogP
5
HBA
2
HBD
93.1
PSA (Ų)
0.48
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 C24H28ClFN4O3S
MW 507.03
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.96

Activity Summary

Ki 6 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL4794
 Ki 10.4 9.98 0.0 4
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 10.0 10.0 0.1 2

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 = 0.04 nM 10.4 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 28838698
Transient receptor potential cation channel subfamily V member 1 Ki = 0.1 nM 10.0 FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested... -
Transient receptor potential cation channel subfamily V member 1 Ki = 0.1 nM 10.0 FLIPR Assay: The agonistic or antagonistic effect of the substances to be tested... -
Transient receptor potential cation channel subfamily V member 1 Ki = 0.1 nM 10.0 Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition... 28838698
Transient receptor potential cation channel subfamily V member 1 Ki = 0.1 nM 10.0 Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition o... 28838698
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

Literature References

PubMed DOI Target Context # Activities
28838698 10.1016/j.bmcl.2017.08.020 Transient receptor potential cation channel subfamily V member 1 5
28838698 10.1016/j.bmcl.2017.08.020 Mus musculus 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