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Compound Detail

CHEMBL217111

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CC(C)(C)c1ccc(-c2c(C(=O)O)sc(S(C)(=O)=O)c2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217111
Phase Preclinical
Structure Type MOL
InChI Key LJUFNIFNORSETG-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.69
ALogP
5
HBA
1
HBD
95.2
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO4S2
MW 363.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

EC50 3 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL4016
 EC50 6.48 6.11 333.0 2
Glutamate receptor 4
CHEMBL3190
 EC50 6.2 6.2 629.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 EC50 = 333.0 nM 6.48 Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 4 EC50 = 629.0 nM 6.2 Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 2 EC50 = 1808.0 nM 5.74 Activity against human GLUR2 flop expressed in HEK293 cells assessed as glutamat... 16879964

Literature References

PubMed DOI Target Context # Activities
16879964 10.1016/j.bmcl.2006.07.035 Glutamate receptor 4 2
16879964 10.1016/j.bmcl.2006.07.035 Glutamate receptor 2 2

Data from ChEMBL 36 via Core Engine