Compound Detail
CHEMBL4065727
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Basic Information
| ChEMBL ID | CHEMBL4065727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDUDFQIXRKFKKE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
4.35
ALogP
5
HBA
1
HBD
53.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
| Amine oxidase [flavin-containing] B CHEMBL2039 | IC50 | 4.51 | 4.51 | 30800.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 4.12 | 4.12 | 75400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 16800.0 | nM | 4.78 | Inhibition of electric eel AChE using acetylthiocholine as substrate incubated f... | 29033233 |
| Amine oxidase [flavin-containing] B | IC50 | = | 30800.0 | nM | 4.51 | Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 min... | 29033233 |
| Cholinesterase | IC50 | = | 75400.0 | nM | 4.12 | Inhibition of equine serum BuChE incubated for 15 mins by Ellman's method | 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 | Unchecked | 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