Compound Detail
CHEMBL4779749
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Basic Information
| ChEMBL ID | CHEMBL4779749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAGGJGRIOBVXEQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
314.4
MW (Da)
3.70
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.54 | 5.54 | 2857.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 4.75 | 4.75 | 17750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 2857.0 | nM | 5.54 | Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infect... | 32380361 |
| Cholinesterase | IC50 | = | 17750.0 | nM | 4.75 | Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincuba... | 32380361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32380361 | 10.1016/j.ejmech.2020.112282 | Amine oxidase [flavin-containing] B | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Acetylcholinesterase | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Cholinesterase | 1 |
| 32380361 | 10.1016/j.ejmech.2020.112282 | Amine oxidase [flavin-containing] A | 1 |
Data from ChEMBL 36 via Core Engine