Compound Detail
CHEMBL5082239
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Basic Information
| ChEMBL ID | CHEMBL5082239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDJVUINYHZXGMP-AWEZNQCLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
405.4
MW (Da)
2.48
ALogP
6
HBA
1
HBD
71.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.48 | 4.48 | 33120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 33120.0 | nM | 4.48 | Inhibition of human recombinant MAO-B using benzylamine as substrate | 38894926 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38894926 | 10.1021/acsmedchemlett.4c00114 | Mycobacterium tuberculosis | 6 |
| 34619406 | 10.1016/j.bmc.2021.116397 | Staphylococcus aureus | 4 |
| 34619406 | 10.1016/j.bmc.2021.116397 | Enterococcus faecalis | 2 |
| 34619406 | 10.1016/j.bmc.2021.116397 | Streptococcus pneumoniae | 2 |
| 34619406 | 10.1016/j.bmc.2021.116397 | Acinetobacter baumannii | 2 |
| 34619406 | 10.1016/j.bmc.2021.116397 | Pseudomonas aeruginosa | 2 |
| 34619406 | 10.1016/j.bmc.2021.116397 | Enterococcus faecium | 1 |
| 34619406 | 10.1016/j.bmc.2021.116397 | Escherichia coli | 1 |
| 38894926 | 10.1021/acsmedchemlett.4c00114 | Amine oxidase [flavin-containing] A | 1 |
| 38894926 | 10.1021/acsmedchemlett.4c00114 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine