Compound Detail
CHEMBL3219621
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3219621 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWLSHZKQRSNZKL-BUHFOSPRSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
183.2
MW (Da)
3.50
ALogP
3
HBA
0
HBD
37.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.0
Ki 2 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 5100.0 | nM | 5.29 | Binding affinity to human recombinant MAOA | - |
| Amine oxidase [flavin-containing] B | Ki | = | 5300.0 | nM | 5.28 | Binding affinity to human recombinant MAOB | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human recombinant MAOB assessed as kynuramine conversion to 4-hydr... | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 18000.0 | nM | 4.75 | 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 | 2 |
| - | 10.1039/C1MD00176K | Amine oxidase [flavin-containing] A | 2 |
| - | 10.1039/C1MD00176K | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine