Compound Detail
CHEMBL3313966
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O=C(C[n+]1ccccc1)N/N=C/c1ccc(/C=N/NC(=O)C[n+]2ccccc2)cc1.[Cl-].[Cl-]
Basic Information
| ChEMBL ID | CHEMBL3313966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOPDSMGPFRLSCB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3558104 |
| Active Moiety | CHEMBL3558104 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
402.5
MW (Da)
0.56
ALogP
4
HBA
2
HBD
90.7
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.64 | 8.64 | 2.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 2.3 | nM | 8.64 | Inhibition of acetylcholine esterase (unknown origin) | 24811300 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24811300 | 10.1016/j.bmc.2014.04.019 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine