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Compound Detail

CHEMBL215090

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CCc1c(C#N)c(-c2ccc(-c3ccccc3SC)cc2)c(C(=O)O)n1C

Basic Information

ChEMBL ID CHEMBL215090
Phase Preclinical
Structure Type MOL
InChI Key BFVMMSQKTYYTMS-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.5
MW (Da)
5.21
ALogP
4
HBA
1
HBD
66.0
PSA (Ų)
0.62
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O2S
MW 376.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.76

Activity Summary

EC50 4 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate receptor 2
CHEMBL4016
EC50 7.5 7.37 32.0 2
Glutamate receptor 4
CHEMBL3190
EC50 7.11 7.045 77.0 2

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
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