Compound Detail
CHEMBL158946
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Basic Information
| ChEMBL ID | CHEMBL158946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONZMCJMKJCZKIT-ZDLGFXPLSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
364.2
MW (Da)
3.37
ALogP
4
HBA
0
HBD
46.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 7.22 | 7.22 | 60.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.27 | 6.27 | 540.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.29 | 4.29 | 51000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of acetylcholinesterase. | - |
| Acetylcholinesterase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human AchE | 18181565 |
| Amine oxidase [flavin-containing] A | IC50 | = | 540.0 | nM | 6.27 | Compound was tested for inhibition of monoamine oxidase-A (MAO-A). | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 540.0 | nM | 6.27 | Inhibition of MAOA | 18181565 |
| Amine oxidase [flavin-containing] B | IC50 | = | 51000.0 | nM | 4.29 | Compound was tested for inhibition of monoamine oxidase-B (MAO-B). | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of MAOB | 18181565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00072-8 | Amine oxidase [flavin-containing] A | 5 |
| - | 10.1016/0960-894X(96)00072-8 | Amine oxidase [flavin-containing] B | 5 |
| - | 10.1016/0960-894X(96)00072-8 | Acetylcholinesterase | 5 |
| 18181565 | 10.1021/jm7009364 | Acetylcholinesterase | 1 |
| 18181565 | 10.1021/jm7009364 | Amine oxidase [flavin-containing] A | 1 |
| 18181565 | 10.1021/jm7009364 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine