Compound Detail
CHEMBL1929418
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Basic Information
| ChEMBL ID | CHEMBL1929418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YASPBSWTXDWFLF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
3.82
ALogP
3
HBA
0
HBD
17.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 7.2 | 7.2 | 63.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 7.0 | 7.0 | 100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 63.0 | nM | 7.2 | Inhibition of rat liver mitochondrial MAO-B using [14C]-phenylethylamine after 3... | 22023459 |
| Amine oxidase [flavin-containing] B | IC50 | = | 63.0 | nM | 7.2 | Inhibition of rat liver mitochondrial MAOB using [14C]-PEA as substrate preincub... | 31103902 |
| Amine oxidase [flavin-containing] A | IC50 | = | 100.0 | nM | 7.0 | Inhibition of rat liver mitochondrial MAO-A using [14C]-5-hydroxytryptamine afte... | 22023459 |
| Amine oxidase [flavin-containing] A | IC50 | = | 100.0 | nM | 7.0 | Inhibition of rat liver mitochondrial MAOA [14C]-5-HT as substrate preincubated ... | 31103902 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22023459 | 10.1021/jm200853t | Unchecked | 2 |
| 22023459 | 10.1021/jm200853t | Acetylcholinesterase | 1 |
| 22023459 | 10.1021/jm200853t | Amine oxidase [flavin-containing] B | 1 |
| 22023459 | 10.1021/jm200853t | Amine oxidase [flavin-containing] A | 1 |
| 22023459 | 10.1021/jm200853t | Cholinesterase | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | Amine oxidase [flavin-containing] A | 1 |
| 31103902 | 10.1016/j.ejmech.2019.05.020 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine