Compound Detail
CHEMBL3958135
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Basic Information
| ChEMBL ID | CHEMBL3958135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWYKVUUFAGHCDX-RIYZIHGNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
3.52
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 52.0 | nM | 7.28 | Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 min... | 27578245 |
| Amine oxidase [flavin-containing] A | IC50 | = | 860.0 | nM | 6.07 | Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 min... | 27578245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27578245 | 10.1016/j.bmcl.2016.08.067 | Amine oxidase [flavin-containing] A | 1 |
| 27578245 | 10.1016/j.bmcl.2016.08.067 | Amine oxidase [flavin-containing] B | 1 |
| 27578245 | 10.1016/j.bmcl.2016.08.067 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine