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Compound Detail

CHEMBL213197

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CSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL213197
Phase Preclinical
Structure Type MOL
InChI Key CVJPWFPVQGXTIK-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

331.5
MW (Da)
5.00
ALogP
4
HBA
1
HBD
61.1
PSA (Ų)
0.80
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17NO2S2
MW 331.46
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.21

Activity Summary

EC50 8 meas. best 7.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL4016
 EC50 7.01 6.76 97.0 4
Glutamate receptor 4
CHEMBL3190
 EC50 6.67 6.24 214.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 EC50 = 97.0 nM 7.01 Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 2 EC50 = 97.0 nM 7.01 Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as ... 16872827
Glutamate receptor 4 EC50 = 214.0 nM 6.67 Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as ... 16872827
Glutamate receptor 4 EC50 = 214.0 nM 6.67 Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 2 EC50 = 309.0 nM 6.51 Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as ... 16872827
Glutamate receptor 2 EC50 = 309.0 nM 6.51 Activity against human GLUR2 flop expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 4 EC50 = 1558.0 nM 5.81 Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 4 EC50 = 1559.0 nM 5.81 Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as ... 16872827

Literature References

PubMed DOI Target Context # Activities
16872827 10.1016/j.bmcl.2006.07.012 Glutamate receptor 4 2
16879964 10.1016/j.bmcl.2006.07.035 Glutamate receptor 4 2
16879964 10.1016/j.bmcl.2006.07.035 Glutamate receptor 2 2
16872827 10.1016/j.bmcl.2006.07.012 Glutamate receptor 2 2

Data from ChEMBL 36 via Core Engine