Compound Detail
CHEMBL5410682
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Basic Information
| ChEMBL ID | CHEMBL5410682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AURKHVWGDUMMNB-GQLYJEGOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
298.3
MW (Da)
2.57
ALogP
4
HBA
2
HBD
84.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 5.88 | 5.725 | 1330.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.37 | 5.37 | 4270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Catechol O-methyltransferase | IC50 | = | 1330.0 | nM | 5.88 | Inhibition of MB-COMT in rat brain homogenates using adrenaline as substrate and... | 36116233 |
| Catechol O-methyltransferase | IC50 | = | 2690.0 | nM | 5.57 | Inhibition of MB-COMT in rat liver homogenates using adrenaline as substrate and... | 36116233 |
| Amine oxidase [flavin-containing] B | IC50 | = | 4270.0 | nM | 5.37 | Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by... | 36116233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36116233 | 10.1016/j.ejmech.2022.114740 | SH-SY5Y | 6 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | No relevant target | 5 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | Catechol O-methyltransferase | 3 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | Unchecked | 2 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | Amine oxidase [flavin-containing] A | 1 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | Amine oxidase [flavin-containing] B | 1 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | ADMET | 1 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | SK-N-SH | 1 |
Data from ChEMBL 36 via Core Engine