Compound Detail
CHEMBL2062879
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Basic Information
| ChEMBL ID | CHEMBL2062879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OAXATZGCTRXLHW-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
321.2
MW (Da)
3.94
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.4 | 8.18 | 4.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.2 | 5.0 | 6260.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 4.0 | nM | 8.4 | Inhibition of MAOB (unknown origin) | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 11.0 | nM | 7.96 | Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-... | 22850212 |
| Amine oxidase [flavin-containing] A | IC50 | = | 6260.0 | nM | 5.2 | Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-... | 22850212 |
| Amine oxidase [flavin-containing] A | IC50 | = | 15800.0 | nM | 4.8 | Inhibition of MAOA (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22850212 | 10.1016/j.bmcl.2012.07.025 | Amine oxidase [flavin-containing] B | 1 |
| 22850212 | 10.1016/j.bmcl.2012.07.025 | Amine oxidase [flavin-containing] A | 1 |
| 22850212 | 10.1016/j.bmcl.2012.07.025 | Unchecked | 1 |
| - | 10.1039/C5MD00357A | Amine oxidase [flavin-containing] B | 1 |
| - | 10.1039/C5MD00357A | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine