Compound Detail
CHEMBL2204752
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Basic Information
| ChEMBL ID | CHEMBL2204752 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNQDLDFRWGNDLC-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
313.1
MW (Da)
3.77
ALogP
3
HBA
0
HBD
56.8
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 8.32 | 8.32 | 4.8 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 8.18 | 8.18 | 6.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human recombinant MAOB expressed in insect cell microsomes using k... | 23122857 |
| Amine oxidase [flavin-containing] B | IC50 | = | 4.8 | nM | 8.32 | Inhibition of human recombinant MAO-B assessed as kynuramine oxidation to 4-hydr... | 25701250 |
| Amine oxidase [flavin-containing] A | IC50 | = | 6.6 | nM | 8.18 | Inhibition of human recombinant MAO-A assessed as kynuramine oxidation to 4-hydr... | 25701250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23122857 | 10.1016/j.bmcl.2012.10.070 | Amine oxidase [flavin-containing] B | 1 |
| 23122857 | 10.1016/j.bmcl.2012.10.070 | Unchecked | 1 |
| 25701250 | 10.1016/j.bmcl.2015.01.061 | Amine oxidase [flavin-containing] A | 1 |
| 25701250 | 10.1016/j.bmcl.2015.01.061 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine