Compound Detail
CHEMBL4104128
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Basic Information
| ChEMBL ID | CHEMBL4104128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBVSYQIELBIGLQ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
491.8
MW (Da)
4.71
ALogP
5
HBA
0
HBD
45.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 5.81 | 5.81 | 1550.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 5.51 | 5.51 | 3120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 1550.0 | nM | 5.81 | Inhibition of recombinant human MAO-B assessed as reduction in 4-hydroxyquinolon... | 27744252 |
| Cholinesterase | IC50 | = | 3120.0 | nM | 5.51 | Inhibition of equine serum BuChE using S-butylthiocholine iodide as substrate pr... | 27744252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Unchecked | 2 |
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Amine oxidase [flavin-containing] A | 1 |
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Amine oxidase [flavin-containing] B | 1 |
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Acetylcholinesterase | 1 |
| 27744252 | 10.1016/j.ejmech.2016.09.041 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine