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Compound Detail

CHEMBL385220

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CSc1c(C#N)c(-c2ccc(-c3ccccc3)cc2)c(C(=O)O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385220
Phase Preclinical
Structure Type MOL
InChI Key XVQDUFDWJSXDDR-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
4.65
ALogP
4
HBA
1
HBD
66.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O2S
MW 348.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.63

Activity Summary

EC50 8 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL4016
 EC50 6.76 6.5425 174.0 4
Glutamate receptor 4
CHEMBL3190
 EC50 6.41 6.15 394.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate receptor 2 EC50 = 174.0 nM 6.76 Activity against human GLUR2 flip expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 2 EC50 = 174.0 nM 6.76 Activity at human recombinant iGluR2 flip expressed in HEK293 cells measured as ... 16872827
Glutamate receptor 4 EC50 = 394.0 nM 6.41 Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 4 EC50 = 394.0 nM 6.41 Activity at human recombinant iGluR4 flip expressed in HEK293 cells measured as ... 16872827
Glutamate receptor 2 EC50 = 473.0 nM 6.33 Activity at human recombinant iGluR2 flop expressed in HEK293 cells measured as ... 16872827
Glutamate receptor 2 EC50 = 474.0 nM 6.32 Activity against human GLUR2 flop expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 4 EC50 = 1301.0 nM 5.89 Activity against human GLUR4 flop expressed in HEK293 cells assessed as glutamat... 16879964
Glutamate receptor 4 EC50 = 1301.0 nM 5.89 Activity at human recombinant iGluR4 flop expressed in HEK293 cells measured as ... 16872827

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
16872827 10.1016/j.bmcl.2006.07.012 Glutamate receptor 4 2
16872827 10.1016/j.bmcl.2006.07.012 Glutamate receptor 2 2

Data from ChEMBL 36 via Core Engine