Compound Detail
CHEMBL5404393
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Basic Information
| ChEMBL ID | CHEMBL5404393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHMXDESGWMBHBW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5498657 |
| Active Moiety | CHEMBL5498657 |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
282.4
MW (Da)
2.35
ALogP
3
HBA
0
HBD
23.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Acetylcholinesterase CHEMBL2046266 | IC50 | 4.64 | 4.62 | 23000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of recombinant Aedes aegypti AchE1 using acetylthiocholine iodide as ... | 37094110 |
| Acetylcholinesterase | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... | 37094110 |
| Acetylcholinesterase | IC50 | = | 25118.86 | nM | 4.6 | Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... | 37094110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Acetylcholinesterase | 4 |
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Unchecked | 3 |
Data from ChEMBL 36 via Core Engine