Compound Detail
CHEMBL4467747
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Basic Information
| ChEMBL ID | CHEMBL4467747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMXCQLKNUCSCIF-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
306.1
MW (Da)
4.12
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.89 | 7.89 | 12.8 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.54 | 7.4733 | 28.5 | 3 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 6.65 | 6.65 | 224.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 12.8 | nM | 7.89 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 30522087 |
| Amine oxidase [flavin-containing] B | IC50 | = | 28.9 | nM | 7.54 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 30522087 |
| Amine oxidase [flavin-containing] B | IC50 | = | 28.5 | nM | 7.54 | MAO-B Assay: Recombinant human MAO-B enzyme, expressed in baculovirus-infected i... | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 45.71 | nM | 7.34 | Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5... | 30522087 |
| Amine oxidase [flavin-containing] B | IC50 | = | 224.0 | nM | 6.65 | Inhibition of Sprague-Dawley rat liver MAO-B using p-tyramine as substrate prein... | 30522087 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30522087 | 10.1016/j.ejmech.2018.11.009 | No relevant target | 9 |
| 30522087 | 10.1016/j.ejmech.2018.11.009 | Amine oxidase [flavin-containing] B | 4 |
| 30522087 | 10.1016/j.ejmech.2018.11.009 | Amine oxidase [flavin-containing] A | 2 |
| 30522087 | 10.1016/j.ejmech.2018.11.009 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine