Compound Detail
CHEMBL3785406
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Basic Information
| ChEMBL ID | CHEMBL3785406 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWFCNSUNDWSXSB-PXNMLYILSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
311.3
MW (Da)
3.08
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.15 | 6.15 | 703.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 703.0 | nM | 6.15 | Inhibition of human recombinant MAO-B using kynuramine as substrate after 30 min... | 27079124 |
| Amine oxidase [flavin-containing] B | IC50 | = | 703.0 | nM | 6.15 | Inhibition of MAO-B (unknown origin) | 33271454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27079124 | 10.1016/j.bmc.2016.04.012 | Amyloid-beta precursor protein | 2 |
| 27079124 | 10.1016/j.bmc.2016.04.012 | Amine oxidase [flavin-containing] A | 1 |
| 27079124 | 10.1016/j.bmc.2016.04.012 | Amine oxidase [flavin-containing] B | 1 |
| 27079124 | 10.1016/j.bmc.2016.04.012 | Unchecked | 1 |
| 27079124 | 10.1016/j.bmc.2016.04.012 | No relevant target | 1 |
| 33271454 | 10.1016/j.bmc.2020.115895 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine