Compound Detail
CHEMBL4450296
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Basic Information
| ChEMBL ID | CHEMBL4450296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWWHZRPMWKWDDB-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
4.15
ALogP
5
HBA
0
HBD
53.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.23 | 5.23 | 5920.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.68 | 4.68 | 21080.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.6 | 4.6 | 24990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 5920.0 | nM | 5.23 | Inhibition of electric eel AChE assessed as reduction in production of H202 usin... | 31151057 |
| Amine oxidase [flavin-containing] B | IC50 | = | 21080.0 | nM | 4.68 | Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infect... | 31151057 |
| Amine oxidase [flavin-containing] A | IC50 | = | 24990.0 | nM | 4.6 | Inhibition of human recombinant microsomal MAO-A expressed in baculovirus infect... | 31151057 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31151057 | 10.1016/j.ejmech.2019.05.039 | Amine oxidase [flavin-containing] A | 1 |
| 31151057 | 10.1016/j.ejmech.2019.05.039 | Amine oxidase [flavin-containing] B | 1 |
| 31151057 | 10.1016/j.ejmech.2019.05.039 | Acetylcholinesterase | 1 |
| 31151057 | 10.1016/j.ejmech.2019.05.039 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine