Compound Detail
CHEMBL5414031
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Basic Information
| ChEMBL ID | CHEMBL5414031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UFXPVHHQTFAOAI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
5.00
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Cholinesterase CHEMBL5763 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human BChE using butyrylthiocholine iodide as substrate measured f... | 36084535 |
| Cholinesterase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate mea... | 36084535 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36084535 | 10.1016/j.ejmech.2022.114729 | ADMET | 5 |
| 36084535 | 10.1016/j.ejmech.2022.114729 | Cholinesterase | 3 |
| 36084535 | 10.1016/j.ejmech.2022.114729 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine