Compound Detail
CHEMBL3919086
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Basic Information
| ChEMBL ID | CHEMBL3919086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJCCUEYVQUDUMO-DTQAZKPQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.98
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.56
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.33 | 5.33 | 4670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 4670.0 | nM | 5.33 | Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... | 27267007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Acetylcholinesterase | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Cholinesterase | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Amine oxidase [flavin-containing] A | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Amine oxidase [flavin-containing] B | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | No relevant target | 1 |
| 27267007 | 10.1016/j.ejmech.2016.05.055 | Beta-secretase 1 | 1 |
Data from ChEMBL 36 via Core Engine