Compound Detail
CHEMBL5556813
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Basic Information
| ChEMBL ID | CHEMBL5556813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCYJHFAUIZYLPL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
5.96
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 5.38 | 5.38 | 4130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by E... | 38704944 |
| Cholinesterase | IC50 | = | 4130.0 | nM | 5.38 | Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's... | 38704944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38704944 | 10.1016/j.ejmech.2024.116463 | Cholinesterase | 2 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | Unchecked | 2 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine