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Compound Detail

CHEMBL380710

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C#Cc1ncccc1C#Cc1csc(C)n1

Basic Information

ChEMBL ID CHEMBL380710
Phase Preclinical
Structure Type MOL
InChI Key MUGLKLPMORPOEB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

224.3
MW (Da)
2.23
ALogP
3
HBA
0
HBD
25.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8N2S
MW 224.29
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.23

Activity Summary

IC50 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 5
CHEMBL3227
IC50 6.72 6.72 192.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
16451073 10.1021/jm050570f Metabotropic glutamate receptor 5 1

Data from ChEMBL 36 via Core Engine