Compound Detail
CHEMBL109084
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Basic Information
| ChEMBL ID | CHEMBL109084 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPHRYPTWOLJCAG-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
294.4
MW (Da)
4.03
ALogP
3
HBA
0
HBD
39.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 8.25 | 8.25 | 5.6 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 5.623 | nM | 8.25 | Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10% | 11123983 |
| Amine oxidase [flavin-containing] B | IC50 | = | 5.623 | nM | 8.25 | Inhibitory activity against monoamine oxidase B | 11543689 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory effect on monoamine oxidase A, SD on IC50 values < 10% | 11123983 |
| Amine oxidase [flavin-containing] A | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory activity against monoamine oxidase A | 11543689 |
| Acetylcholinesterase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrat... | 29335210 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11123983 | 10.1021/jm001028o | Amine oxidase [flavin-containing] A | 1 |
| 11123983 | 10.1021/jm001028o | Amine oxidase [flavin-containing] B | 1 |
| 11543689 | 10.1021/jm010894d | Acetylcholinesterase | 1 |
| 11543689 | 10.1021/jm010894d | Amine oxidase [flavin-containing] A | 1 |
| 11543689 | 10.1021/jm010894d | Amine oxidase [flavin-containing] B | 1 |
| 29335210 | 10.1016/j.ejmech.2018.01.003 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine