Compound Detail
CHEMBL3415613
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Basic Information
| ChEMBL ID | CHEMBL3415613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOXGDCDSPNFKRU-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3559066 |
| Active Moiety | CHEMBL3559066 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
291.4
MW (Da)
3.84
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | IC50 | = | 1.5 | nM | 8.82 | Inhibition of rat brain MAO-A in nuclei-free homogenates using [14C]hydroxytrypt... | 25627172 |
| Amine oxidase [flavin-containing] A | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human recombinant MAO-A expressed in Sf9 cells using 5-hydroxytryp... | 25627172 |
| Amine oxidase [flavin-containing] B | IC50 | = | 400.0 | nM | 6.4 | Inhibition of rat brain MAO-B in nuclei-free homogenates using [14C]phenylacetal... | 25627172 |
| Amine oxidase [flavin-containing] B | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human recombinant MAO-B expressed in Sf9 cells using 5-phenylaceta... | 25627172 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25627172 | 10.1021/jm501722s | Hepatocyte | 4 |
| 25627172 | 10.1021/jm501722s | Amine oxidase [flavin-containing] A | 2 |
| 25627172 | 10.1021/jm501722s | Amine oxidase [flavin-containing] B | 2 |
| 25627172 | 10.1021/jm501722s | Unchecked | 2 |
| 25627172 | 10.1021/jm501722s | NON-PROTEIN TARGET | 1 |
| 25627172 | 10.1021/jm501722s | PC-12 | 1 |
Data from ChEMBL 36 via Core Engine