Compound Detail
CHEMBL127982
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Basic Information
| ChEMBL ID | CHEMBL127982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPRGNEBEKZELTC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
308.3
MW (Da)
4.51
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2993 | IC50 | 5.66 | 5.66 | 2180.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 6.31 | nM | 8.2 | Inhibition of human supersomes MAOB | 17034132 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2180.0 | nM | 5.66 | Ability to inhibit Monoamine oxidase B enzyme | 7562919 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2187.76 | nM | 5.66 | Inhibition of rat brain MAOB | 17034132 |
| Amine oxidase [flavin-containing] A | IC50 | = | 10000.0 | nM | 5.0 | Ability to inhibit Monoamine oxidase A enzyme | 7562919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17034132 | 10.1021/jm060441e | Amine oxidase [flavin-containing] B | 2 |
| 7562919 | 10.1021/jm00019a018 | Amine oxidase [flavin-containing] A | 1 |
| 7562919 | 10.1021/jm00019a018 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine