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Compound Detail

CHEMBL1830912

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CCNc1cccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)n1

Basic Information

ChEMBL ID CHEMBL1830912
Phase Preclinical
Structure Type MOL
InChI Key YVNDLPWNERWEJX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
3.59
ALogP
6
HBA
3
HBD
78.5
PSA (Ų)
0.68
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 C16H18N6S
MW 326.43
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.93

Activity Summary

EC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metabotropic glutamate receptor 4
CHEMBL2736
EC50 6.22 6.22 600.0 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 No relevant target 1
21688779 10.1021/jm200290z ADMET 1

Data from ChEMBL 36 via Core Engine