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Compound Detail

CHEMBL188024

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CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL188024
Phase Preclinical
Structure Type MOL
InChI Key AYHDUPHUEYBLIM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
3.64
ALogP
4
HBA
4
HBD
90.8
PSA (Ų)
0.25
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 C20H27N3O3S2
MW 421.59
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.06

Activity Summary

Ki 1 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transient receptor potential cation channel subfamily V member 1
CHEMBL5102
 Ki 6.12 6.12 750.0 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 = 750.0 nM 6.12 In vitro binding affinity for rat TRPV1 expressed in CHO cells using [3H]-RTX 16005215

Literature References

PubMed DOI Target Context # Activities
16005215 10.1016/j.bmcl.2005.06.009 Transient receptor potential cation channel subfamily V member 1 3

Data from ChEMBL 36 via Core Engine