Compound Detail
CHEMBL4226245
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Basic Information
| ChEMBL ID | CHEMBL4226245 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CANAKPWJRABCGN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
4.39
ALogP
7
HBA
0
HBD
52.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.3 | 5.3 | 4990.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL1951 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.71 | 4.71 | 19400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4990.0 | nM | 5.3 | Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as su... | 29500132 |
| Amine oxidase [flavin-containing] A | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of recombinant human MAO-A using kynuramine as substrate after 30 min... | 29500132 |
| Amine oxidase [flavin-containing] B | IC50 | = | 19400.0 | nM | 4.71 | Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 min... | 29500132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29500132 | 10.1016/j.bmc.2018.02.037 | Unchecked | 2 |
| 29500132 | 10.1016/j.bmc.2018.02.037 | Acetylcholinesterase | 1 |
| 29500132 | 10.1016/j.bmc.2018.02.037 | No relevant target | 1 |
| 29500132 | 10.1016/j.bmc.2018.02.037 | Amyloid-beta precursor protein | 1 |
| 29500132 | 10.1016/j.bmc.2018.02.037 | Amine oxidase [flavin-containing] A | 1 |
| 29500132 | 10.1016/j.bmc.2018.02.037 | Amine oxidase [flavin-containing] B | 1 |
Data from ChEMBL 36 via Core Engine