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Compound Detail

CHEMBL3894540

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COc1ccc(CN(Cc2ccco2)S(=O)(=O)c2ccc(C(=O)O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3894540
Phase Preclinical
Structure Type MOL
InChI Key WZLGUJXCDWEHRG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.38
ALogP
5
HBA
1
HBD
97.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19NO6S
MW 401.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 6.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Taste receptor type 2 member 14
CHEMBL3309105
 IC50 6.23 6.23 590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Taste receptor type 2 member 14 IC50 = 590.0 nM 6.23 Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarizati... -

Data from ChEMBL 36 via Core Engine