Compound Detail
CHEMBL402456
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Basic Information
| ChEMBL ID | CHEMBL402456 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FTCFXBBBKDOQJA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
184.2
MW (Da)
2.69
ALogP
2
HBA
1
HBD
24.9
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.7
Ki 2 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A CHEMBL1951 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | Ki | 4.01 | 4.01 | 97000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] A | Ki | = | 5700.0 | nM | 5.24 | Binding affinity to human recombinant MAOA | - |
| Amine oxidase [flavin-containing] A | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human recombinant MAOA assessed as kynuramine conversion to 4-hydr... | - |
| Amine oxidase [flavin-containing] B | Ki | = | 97000.0 | nM | 4.01 | Binding affinity to human recombinant MAOB | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C1MD00176K | Amine oxidase [flavin-containing] B | 2 |
| - | 10.1039/C1MD00176K | Amine oxidase [flavin-containing] A | 2 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Candida albicans | 1 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Candida tropicalis | 1 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Saccharomyces cerevisiae | 1 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Cryptococcus neoformans | 1 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Aspergillus fumigatus | 1 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Aspergillus flavus | 1 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Aspergillus niger | 1 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Nannizzia gypsea | 1 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Trichophyton rubrum | 1 |
| 17981473 | 10.1016/j.bmc.2007.10.034 | Trichophyton mentagrophytes | 1 |
| - | 10.1039/C1MD00176K | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine