Compound Detail
CHEMBL1222281
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Basic Information
| ChEMBL ID | CHEMBL1222281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROMFZBBIJSONPM-LUAWRHEFSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
258.3
MW (Da)
2.64
ALogP
4
HBA
0
HBD
61.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.64 | 5.64 | 2290.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.46 | 5.46 | 3490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 2290.0 | nM | 5.64 | Inhibition of human recombinant MAO-B after 15 mins | 20650633 |
| Amine oxidase [flavin-containing] B | IC50 | = | 2290.0 | nM | 5.64 | Inhibition of human recombinant MAOB by amplex red assay | 21742494 |
| Amine oxidase [flavin-containing] A | IC50 | = | 3490.0 | nM | 5.46 | Inhibition of human recombinant MAOA assessed as inhibition of kynuramine conver... | 21742494 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27687671 | 10.1016/j.bmcl.2016.09.009 | CDGSH iron-sulfur domain-containing protein 1 | 2 |
| 20650633 | 10.1016/j.bmcl.2010.06.128 | Amine oxidase [flavin-containing] B | 1 |
| 21742494 | 10.1016/j.bmcl.2011.06.060 | Amine oxidase [flavin-containing] B | 1 |
| 21742494 | 10.1016/j.bmcl.2011.06.060 | Amine oxidase [flavin-containing] A | 1 |
| 21782425 | 10.1016/j.bmcl.2011.06.111 | CDGSH iron-sulfur domain-containing protein 1 | 1 |
Data from ChEMBL 36 via Core Engine