Compound Detail
CHEMBL4862113
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Basic Information
| ChEMBL ID | CHEMBL4862113 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAAPLIWBESOIPZ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
259.7
MW (Da)
2.08
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.49 | 5.485 | 3260.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 140.0 | nM | 6.85 | Inhibition of human MAO-B preincubated for 5 mins followed by addition of Kynura... | 33360800 |
| SH-SY5Y | IC50 | = | 3260.0 | nM | 5.49 | Cytotoxicity against human SH-SY5Y cells measured after 24 hrs by MTT assay | 34153576 |
| SH-SY5Y | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human SH-SY5Y cells measured after 24 hrs by MTT assay | 33360800 |
| Unchecked | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against mouse SIM-A9 cells measured after 24 hrs by MTT assay | 33360800 |
| Amine oxidase [flavin-containing] A | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human MAO-A preincubated for 5 mins followed by addition of Kynura... | 33360800 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33360800 | 10.1016/j.ejmech.2020.113112 | Unchecked | 3 |
| 33360800 | 10.1016/j.ejmech.2020.113112 | No relevant target | 3 |
| 33360800 | 10.1016/j.ejmech.2020.113112 | Amyloid-beta precursor protein | 1 |
| 33360800 | 10.1016/j.ejmech.2020.113112 | Amine oxidase [flavin-containing] A | 1 |
| 33360800 | 10.1016/j.ejmech.2020.113112 | Amine oxidase [flavin-containing] B | 1 |
| 33360800 | 10.1016/j.ejmech.2020.113112 | ADMET | 1 |
| 33360800 | 10.1016/j.ejmech.2020.113112 | SH-SY5Y | 1 |
| 34153576 | 10.1016/j.ejmech.2021.113632 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine