Compound Detail
CHEMBL4783536
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4783536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBWWTUVCPDXVML-GORDUTHDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
257.2
MW (Da)
2.02
ALogP
4
HBA
2
HBD
83.9
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.28
Ki 1 meas. best 8.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.18 | 8.18 | 6.6 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.17 | 4.17 | 68300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6.6 | nM | 8.18 | Displacement of [125l]-lodomelatonin from hamster brain cell QR2 incubated for 6... | 32018096 |
| Amine oxidase [flavin-containing] A | IC50 | = | 53000.0 | nM | 4.28 | Inhibition of human MAO-A using p-tyramine as substrate by Amplex Red reagent ba... | 32018096 |
| Amine oxidase [flavin-containing] B | IC50 | = | 68300.0 | nM | 4.17 | Inhibition of human MAO-B using p-tyramine as substrate by Amplex Red reagent ba... | 32018096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32018096 | 10.1016/j.ejmech.2020.112090 | Melatonin receptor type 1A | 2 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Melatonin receptor type 1B | 2 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Unchecked | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | No relevant target | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Kelch-like ECH-associated protein 1 | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Amine oxidase [flavin-containing] A | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Amine oxidase [flavin-containing] B | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | Polyunsaturated fatty acid 5-lipoxygenase | 1 |
| 32018096 | 10.1016/j.ejmech.2020.112090 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine