Compound Detail
CHEMBL3219619
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Basic Information
| ChEMBL ID | CHEMBL3219619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RIKLBFYMQFBFJF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
227.3
MW (Da)
2.76
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Ki 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 28.0 | nM | 7.55 | Binding affinity to human recombinant MAOB | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 52.0 | nM | 7.28 | Inhibition of human recombinant MAOB assessed as kynuramine conversion to 4-hydr... | - |
| Amine oxidase [flavin-containing] A | Ki | = | 190.0 | nM | 6.72 | Binding affinity to human recombinant MAOA | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 670.0 | nM | 6.17 | Inhibition of human recombinant MAOA assessed as kynuramine conversion to 4-hydr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00176K | Amine oxidase [flavin-containing] B | 4 |
| - | 10.1039/C1MD00176K | Amine oxidase [flavin-containing] A | 2 |
| - | 10.1039/C1MD00176K | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine