Compound Detail
CHEMBL3112600
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Basic Information
| ChEMBL ID | CHEMBL3112600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGRYECBQFAKMGK-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
275.4
MW (Da)
3.08
ALogP
4
HBA
1
HBD
51.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.13 | 5.13 | 7340.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 1950.0 | nM | 5.71 | Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydr... | 24393810 |
| Amine oxidase [flavin-containing] B | IC50 | = | 7340.0 | nM | 5.13 | Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydr... | 24393810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Unchecked | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Amine oxidase [flavin-containing] B | 1 |
| 24393810 | 10.1016/j.ejmech.2013.11.035 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine