Compound Detail
CHEMBL4080179
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Basic Information
| ChEMBL ID | CHEMBL4080179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBTKGPKFKUWLBE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
2.37
ALogP
7
HBA
1
HBD
78.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.56 | 4.56 | 27500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amine oxidase [flavin-containing] B | IC50 | = | 15200.0 | nM | 4.82 | Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 min... | 29033233 |
| Acetylcholinesterase | IC50 | = | 27500.0 | nM | 4.56 | Inhibition of electric eel AChE using acetylthiocholine as substrate incubated f... | 29033233 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29033233 | 10.1016/j.bmcl.2017.09.057 | Acetylcholinesterase | 1 |
| 29033233 | 10.1016/j.bmcl.2017.09.057 | Cholinesterase | 1 |
| 29033233 | 10.1016/j.bmcl.2017.09.057 | Amine oxidase [flavin-containing] A | 1 |
| 29033233 | 10.1016/j.bmcl.2017.09.057 | Amine oxidase [flavin-containing] B | 1 |
| 29033233 | 10.1016/j.bmcl.2017.09.057 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine