Compound Detail
CHEMBL106418
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CCCCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL106418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBZHFOIRLAOODA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
5.11
ALogP
9
HBA
2
HBD
126.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1200.0 | nM | 5.92 | In vitro inhibition of human acetylcholinesterase. | 1507203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1507203 | 10.1021/jm00095a008 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine