Compound Detail
CHEMBL4079963
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Basic Information
| ChEMBL ID | CHEMBL4079963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | APJQUZJJYBHJSQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
342.5
MW (Da)
1.11
ALogP
4
HBA
3
HBD
87.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.26 | 5.26 | 5500.0 | 1 |
| Acetylcholinesterase CHEMBL2046266 | IC50 | 5.11 | 4.795 | 7800.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5500.0 | nM | 5.26 | Inhibition of recombinant full length Aedes aegypti AChE1 expressed in baculovir... | 28433681 |
| Acetylcholinesterase | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in bacul... | 28433681 |
| Acetylcholinesterase | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of recombinant full length Anopheles gambiae AChE1 G122S mutant expre... | 28433681 |
| Acetylcholinesterase | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of recombinant human AChE expressed in HEK293F cells using acetylthio... | 28433681 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28433681 | 10.1016/j.ejmech.2017.03.050 | Acetylcholinesterase | 5 |
| 28433681 | 10.1016/j.ejmech.2017.03.050 | Unchecked | 4 |
Data from ChEMBL 36 via Core Engine