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Compound Detail

CHEMBL1202347

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Nc1ccc(-c2ccsc2)n[n+]1CCCC(=O)O.[Cl-]

Basic Information

ChEMBL ID CHEMBL1202347
Phase Preclinical
Structure Type MOL
InChI Key OSUHIUDZVUKYEA-UHFFFAOYSA-N
Parent Compound CHEMBL313564
Active Moiety CHEMBL313564
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
1.54
ALogP
4
HBA
2
HBD
80.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14ClN3O2S
MW 299.78
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.81

Activity Summary

Ki 1 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
Ki 5.62 5.62 2370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
3027337 10.1021/jm00385a003 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine