Compound Detail
CHEMBL3323053
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Basic Information
| ChEMBL ID | CHEMBL3323053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFIZZPFJAXHTDR-UHFFFAOYSA-N |
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
2.60
ALogP
5
HBA
0
HBD
47.4
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 7.3
Ki 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.3 | 6.125 | 50.0 | 4 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.16 | 7.16 | 69.2 | 2 |
| Histamine H3 receptor CHEMBL264 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrat... | 33137375 |
| Acetylcholinesterase | IC50 | = | 69.2 | nM | 7.16 | Inhibition of electric eel AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 69.18 | nM | 7.16 | Inhibition of electric eel AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 1081.43 | nM | 5.97 | Inhibition of human AChE | 25047936 |
| Acetylcholinesterase | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human AChE | 25047936 |
| Histamine H3 receptor | Ki | = | 2500.0 | nM | 5.6 | Inhibition of human histamine H3 receptor | 31401465 |
| Acetylcholinesterase | IC50 | = | 5400.0 | nM | 5.27 | Inhibition of human AChE | 31401465 |
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 | Unchecked | 2 |
| 25047936 | 10.1016/j.bmc.2014.06.045 | Cholinesterase | 2 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Cholinesterase | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Acetylcholinesterase | 1 |
| 31401465 | 10.1016/j.ejmech.2019.07.040 | Histamine H3 receptor | 1 |
| 33137375 | 10.1016/j.bmcl.2020.127659 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine