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Compound Detail

CHEMBL4114511

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COC(=O)[C@@H](CC(C)C)NC(=O)c1cc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4114511
Phase Preclinical
Structure Type MOL
InChI Key CMJZLGRCBHOJJG-GFCCVEGCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
3.22
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19NO3S
MW 305.40
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.07

Activity Summary

EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T1R1/T1R3
CHEMBL3832641
 EC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T1R1/T1R3 EC50 = 400.0 nM 6.4 Immunological Binding Assay: Immunoassays also often use a labeling agent to spe... -

Data from ChEMBL 36 via Core Engine