Compound Detail
CHEMBL2018554
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Basic Information
| ChEMBL ID | CHEMBL2018554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSGNXVFMAMFAQY-YPCIICBESA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
273.3
MW (Da)
2.68
ALogP
3
HBA
2
HBD
60.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 5.8 | 5.8 | 1570.0 | 1 |
| Catechol O-methyltransferase CHEMBL2372 | IC50 | 5.78 | 5.6 | 1650.0 | 2 |
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 800.0 | nM | 6.1 | Inhibition of MAO-A in Sprague-Dawley rat brain homogenate using kynuramine as s... | 22475561 |
| Amine oxidase [flavin-containing] B | IC50 | = | 1570.0 | nM | 5.8 | Inhibition of MAO-B in Sprague-Dawley rat brain homogenate using kynuramine as s... | 22475561 |
| Catechol O-methyltransferase | IC50 | = | 1650.0 | nM | 5.78 | Inhibition of MB-COMT in rat brain homogenates using adrenaline as substrate and... | 36116233 |
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of recombinant human 5-LOX expressed in Escherichia coli using arachi... | 30638966 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by... | 36116233 |
| Catechol O-methyltransferase | IC50 | = | 3840.0 | nM | 5.42 | Inhibition of MB-COMT in rat liver homogenates using adrenaline as substrate and... | 36116233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36116233 | 10.1016/j.ejmech.2022.114740 | SH-SY5Y | 7 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | No relevant target | 5 |
| 30638966 | 10.1016/j.bmc.2018.12.043 | Polyunsaturated fatty acid 5-lipoxygenase | 3 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | Catechol O-methyltransferase | 3 |
| 36116233 | 10.1016/j.ejmech.2022.114740 | Unchecked | 2 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Amine oxidase [flavin-containing] A | 1 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Amine oxidase [flavin-containing] B | 1 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Unchecked | 1 |
| 30638966 | 10.1016/j.bmc.2018.12.043 | No relevant target | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine