Compound Detail
CHEMBL3920226
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Basic Information
| ChEMBL ID | CHEMBL3920226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFWGBYKUPYCCBE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
260.3
MW (Da)
3.31
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.55 | 8.1567 | 2.8 | 3 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.29 | 4.29 | 50700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 2.8 | nM | 8.55 | Inhibition of recombinant human MAO-B using kynuramine as substrate assessed as ... | 27692996 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2.9 | nM | 8.54 | Inhibition of recombinant human MAO-B expressed in insect cell microsomes using ... | 29033233 |
| Amine oxidase [flavin-containing] B | IC50 | = | 41.38 | nM | 7.38 | Inhibition of recombinant human MAO-B using p-tyramine as substrate assessed as ... | 27692996 |
| Amine oxidase [flavin-containing] A | IC50 | = | 50700.0 | nM | 4.29 | Inhibition of recombinant human MAO-A using kynuramine as substrate assessed as ... | 27692996 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27692996 | 10.1016/j.bmc.2016.09.050 | Amine oxidase [flavin-containing] B | 2 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Unchecked | 2 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Amine oxidase [flavin-containing] A | 2 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | NON-PROTEIN TARGET | 2 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | Rattus norvegicus | 2 |
| 27692996 | 10.1016/j.bmc.2016.09.050 | ADMET | 1 |
| 29033233 | 10.1016/j.bmcl.2017.09.057 | Amine oxidase [flavin-containing] B | 1 |
| 29033233 | 10.1016/j.bmcl.2017.09.057 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine