Compound Detail
CHEMBL3219618
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 | CHEMBL3219618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTAGJQJYUJKGGC-LFIBNONCSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
225.3
MW (Da)
2.90
ALogP
3
HBA
0
HBD
28.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.4
IC50 2 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 7.4 | 7.4 | 40.0 | 2 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | Ki | = | 40.0 | nM | 7.4 | Binding affinity to human recombinant MAOB | - |
| Amine oxidase [flavin-containing] B | Ki | = | 40.0 | nM | 7.4 | Inhibition of human MAOB | 25915162 |
| Amine oxidase [flavin-containing] B | IC50 | = | 68.0 | nM | 7.17 | Inhibition of human recombinant MAOB assessed as kynuramine conversion to 4-hydr... | - |
| Amine oxidase [flavin-containing] A | Ki | = | 100.0 | nM | 7.0 | Binding affinity to human recombinant MAOA | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 360.0 | nM | 6.44 | 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 |
| 25915162 | 10.1021/jm501690r | Unchecked | 1 |
| 25915162 | 10.1021/jm501690r | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine