Compound Detail
CHEMBL2181437
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Basic Information
| ChEMBL ID | CHEMBL2181437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDQWNBOESUNWOL-NDZAJKAJSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
4.97
ALogP
7
HBA
2
HBD
87.4
PSA (Ų)
0.19
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 4.4
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | Kd | 4.4 | 4.26 | 39900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Kd | = | 39900.0 | nM | 4.4 | Binding affinity to paraoxon-human AChE complex | 23148598 |
| Acetylcholinesterase | Kd | = | 75000.0 | nM | 4.12 | Binding affinity to tabun-human AChE complex | 23148598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23148598 | 10.1021/jm3015519 | Acetylcholinesterase | 10 |
Data from ChEMBL 36 via Core Engine