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Compound Detail

CHEMBL3909546

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COc1cccc(CN(CC2CCC(C(=O)O)CC2)S(=O)(=O)c2ccc(C)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3909546
Phase Preclinical
Structure Type MOL
InChI Key UMYOESGWZRLFFO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
4.09
ALogP
4
HBA
1
HBD
83.9
PSA (Ų)
0.68
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 C23H29NO5S
MW 431.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.26

Activity Summary

IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Taste receptor type 2 member 14
CHEMBL3309105
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Taste receptor type 2 member 14 IC50 = 36.0 nM 7.44 Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarizati... -

Data from ChEMBL 36 via Core Engine