Compound Detail
CHEMBL4579904
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Basic Information
| ChEMBL ID | CHEMBL4579904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGELCAKCNMQGLG-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
286.4
MW (Da)
2.74
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 4.28 | 4.28 | 52400.0 | 1 |
| Amine oxidase [flavin-containing] A CHEMBL3358 | IC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 52400.0 | nM | 4.28 | Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine as ... | 30744931 |
| Amine oxidase [flavin-containing] A | IC50 | = | 85000.0 | nM | 4.07 | Inhibition of rat brain MAO-A using 14C-5-hydroxytryptamine creatinine disulfate... | 30744931 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30744931 | 10.1016/j.bmc.2019.01.025 | Amine oxidase [flavin-containing] A | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Amine oxidase [flavin-containing] B | 1 |
| 30744931 | 10.1016/j.bmc.2019.01.025 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine