Compound Detail
CHEMBL4095445
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Basic Information
| ChEMBL ID | CHEMBL4095445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZHDADBWRFGGICV-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
4.12
ALogP
6
HBA
2
HBD
68.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of human AChE using acetylthiocholine iodide as substrate preincubate... | 27951490 |
| Cholinesterase | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincu... | 27951490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Acetylcholinesterase | 1 |
| 27951490 | 10.1016/j.ejmech.2016.12.005 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine