Compound Detail
CHEMBL5403260
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Basic Information
| ChEMBL ID | CHEMBL5403260 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCVQOJHXEPKHLW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5498814 |
| Active Moiety | CHEMBL5498814 |
2
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
298.8
MW (Da)
2.87
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 7 meas. best 5.27
Ki 3 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL2046266 | Ki | 5.27 | 5.27 | 5400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.27 | 4.6167 | 5400.0 | 3 |
| Acetylcholinesterase CHEMBL2046266 | IC50 | 5.1 | 5.095 | 7943.3 | 2 |
| Unchecked CHEMBL612545 | Ki | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of recombinant Aedes aegypti AchE1 using acetylthiocholine iodide as ... | 37094110 |
| Acetylcholinesterase | Ki | = | 5400.0 | nM | 5.27 | Binding affinity to recombinant Anopheles gambiae AchE1 assessed as inhibition c... | 37094110 |
| Acetylcholinesterase | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... | 37094110 |
| Acetylcholinesterase | IC50 | = | 8100.0 | nM | 5.09 | Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide... | 37094110 |
| Unchecked | IC50 | = | 50118.72 | nM | 4.3 | Inhibition of recombinant Anopheles gambiae AchE1 G122S mutant using acetylthioc... | 37094110 |
| Unchecked | IC50 | = | 53000.0 | nM | 4.28 | Inhibition of recombinant Anopheles gambiae AchE1 G122S mutant using acetylthioc... | 37094110 |
| Unchecked | Ki | = | 54000.0 | nM | 4.27 | Binding affinity to recombinant Anopheles gambiae AchE1 G122S mutant assessed as... | 37094110 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Acetylcholinesterase | 6 |
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Unchecked | 4 |
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Anopheles gambiae | 3 |
| 37094110 | 10.1021/acs.jmedchem.3c00234 | Aedes aegypti | 3 |
Data from ChEMBL 36 via Core Engine