Compound Detail
CHEMBL4514270
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Basic Information
| ChEMBL ID | CHEMBL4514270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCABMPDQXZIWHX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
355.4
MW (Da)
3.42
ALogP
5
HBA
1
HBD
70.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.48 | 5.48 | 3300.0 | 2 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 4.49 | 4.49 | 32060.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 1350.0 | nM | 5.87 | Inhibition of electric eel AChE assessed as reduction in production of H202 usin... | 31151057 |
| Acetylcholinesterase | IC50 | = | 1350.0 | nM | 5.87 | Inhibition of AChE (unknown origin) | 39149109 |
| Amine oxidase [flavin-containing] B | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infect... | 31151057 |
| Amine oxidase [flavin-containing] B | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of MAO-B (unknown origin) | 39149109 |
| Amine oxidase [flavin-containing] A | IC50 | = | 32060.0 | nM | 4.49 | 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 | SH-SY5Y | 9 |
| 31151057 | 10.1016/j.ejmech.2019.05.039 | Amine oxidase [flavin-containing] B | 6 |
| 31151057 | 10.1016/j.ejmech.2019.05.039 | Acetylcholinesterase | 6 |
| 31151057 | 10.1016/j.ejmech.2019.05.039 | No relevant target | 4 |
| 31151057 | 10.1016/j.ejmech.2019.05.039 | Amine oxidase [flavin-containing] A | 1 |
| 31151057 | 10.1016/j.ejmech.2019.05.039 | Unchecked | 1 |
| 39149109 | 10.1039/d4md00277f | Amine oxidase [flavin-containing] B | 1 |
| 39149109 | 10.1039/d4md00277f | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine