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Compound Detail

CHEMBL1830709

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c1cc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)ncn1

Basic Information

ChEMBL ID CHEMBL1830709
Phase Preclinical
Structure Type MOL
InChI Key NGZOBRYWWQNTCK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.56
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N6S
MW 284.35
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.35

Activity Summary

EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2736
EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
21688779 10.1021/jm200290z Metabotropic glutamate receptor 4 2
21688779 10.1021/jm200290z ADMET 1
21688779 10.1021/jm200290z No relevant target 1

Data from ChEMBL 36 via Core Engine