Compound Detail
CHEMBL3771258
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Basic Information
| ChEMBL ID | CHEMBL3771258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOVUQNNOBWTRAT-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
260.7
MW (Da)
4.12
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.67 | 7.635 | 21.5 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.08 | 4.065 | 83300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 21.5 | nM | 7.67 | Inhibition of human MAOB using p-tyramine as substrate after 15 mins by Amplex R... | - |
| Amine oxidase [flavin-containing] B | IC50 | = | 25.32 | nM | 7.6 | Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as ... | 27692996 |
| Amine oxidase [flavin-containing] A | IC50 | = | 83300.0 | nM | 4.08 | Inhibition of human MAOA using p-tyramine as substrate after 15 mins by Amplex R... | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 88430.0 | nM | 4.05 | Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as ... | 27692996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27692996 | 10.1016/j.bmc.2016.09.050 | NON-PROTEIN TARGET | 2 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Rattus norvegicus | 2 |
| - | 10.1039/C5MD00357A | Amine oxidase [flavin-containing] B | 1 |
| - | 10.1039/C5MD00357A | Unchecked | 1 |
| - | 10.1039/C5MD00357A | Amine oxidase [flavin-containing] A | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Amine oxidase [flavin-containing] B | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Unchecked | 1 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine