Compound Detail
CHEMBL89354
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Basic Information
| ChEMBL ID | CHEMBL89354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAZQUPBUJONHAF-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
230.2
MW (Da)
3.73
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.3
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 8.3 | 8.07 | 5.0 | 2 |
| Acetylcholinesterase CHEMBL2046266 | IC50 | 7.74 | 7.505 | 18.1 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant human AChE after 60 mins by Ellman assay | 26386602 |
| Acetylcholinesterase | IC50 | = | 14.6 | nM | 7.84 | Inhibition of recombinant human AChE after 10 mins by Ellman assay | 26386602 |
| Acetylcholinesterase | IC50 | = | 18.1 | nM | 7.74 | Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellm... | 26386602 |
| Acetylcholinesterase | IC50 | = | 53.4 | nM | 7.27 | Inhibition of recombinant Anopheles gambiae wild type AChE after 10 mins by Ellm... | 26386602 |
| Unchecked | IC50 | = | 20800.0 | nM | 4.68 | Inhibition of recombinant Anopheles gambiae AChE G119S mutant after 60 mins by E... | 26386602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26386602 | 10.1016/j.bmcl.2015.09.019 | Acetylcholinesterase | 6 |
| 26386602 | 10.1016/j.bmcl.2015.09.019 | Unchecked | 2 |
| - | 10.1016/S0960-894X(01)80727-7 | Acetylcholinesterase | 1 |
| 26386602 | 10.1016/j.bmcl.2015.09.019 | Anopheles gambiae | 1 |
Data from ChEMBL 36 via Core Engine