Compound Detail
CHEMBL2093912
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Basic Information
| ChEMBL ID | CHEMBL2093912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWAIAVWHZJNZQQ-BDQAORGHSA-N |
| Parent Compound | CHEMBL108726 |
| Active Moiety | CHEMBL108726 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.36
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4780 | Ki | 8.02 | 7.7333 | 9.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 9.48 | nM | 8.02 | Inhibitory activity against Acetylcholinesterase | 8893840 |
| Acetylcholinesterase | Ki | = | 17.5 | nM | 7.76 | Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1) | 8893840 |
| Acetylcholinesterase | Ki | = | 37.6 | nM | 7.42 | Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-2) | 8893840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8893840 | 10.1021/jm950596e | Acetylcholinesterase | 3 |
Data from ChEMBL 36 via Core Engine