Compound Detail
CHEMBL3323056
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Basic Information
| ChEMBL ID | CHEMBL3323056 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWOXBDXTFVOWJF-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
315.4
MW (Da)
2.45
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.0 | 7.0 | 100.7 | 2 |
| Cholinesterase CHEMBL5763 | IC50 | 6.08 | 6.08 | 827.9 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.92 | 5.915 | 1200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 101.0 | nM | 7.0 | Inhibition of electric eel AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 100.69 | nM | 7.0 | Inhibition of electric eel AChE | 25047936 |
| Cholinesterase | IC50 | = | 829.0 | nM | 6.08 | Inhibition of equine serum BChE | 25047936 |
| Cholinesterase | IC50 | = | 827.94 | nM | 6.08 | Inhibition of equine serum BChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 1244.51 | nM | 5.91 | Inhibition of human AChE | 25047936 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25047936 | 10.1016/j.bmc.2014.06.045 | Acetylcholinesterase | 4 |
| 25047936 | 10.1016/j.bmc.2014.06.045 | Cholinesterase | 2 |
| 25047936 | 10.1016/j.bmc.2014.06.045 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine