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Compound Detail

CHEMBL3904387

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Cc1ccc(CN(CC2CCC(C(=O)O)CC2)S(=O)(=O)c2ccc(C)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904387
Phase Preclinical
Structure Type MOL
InChI Key ACDYGEWRZMOQTR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

415.6
MW (Da)
4.39
ALogP
3
HBA
1
HBD
74.7
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29NO4S
MW 415.56
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Taste receptor type 2 member 14
CHEMBL3309105
 IC50 6.96 6.96 109.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Taste receptor type 2 member 14 IC50 = 109.0 nM 6.96 Fluorescence Polarization Assays: In another embodiment, Fluorescence Polarizati... -

Data from ChEMBL 36 via Core Engine