Compound Detail
CHEMBL4453275
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Basic Information
| ChEMBL ID | CHEMBL4453275 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMCHEVYXJPJUPK-BUHFOSPRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
432.5
MW (Da)
5.12
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.71 | 5.66 | 1970.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 1970.0 | nM | 5.71 | Mixed inhibition of electric eel AChE using acetylcholine iodide as substrate pr... | 31158743 |
| Acetylcholinesterase | Ki | = | 2440.0 | nM | 5.61 | Mixed inhibition of electric eel AChE using butyrylcholine iodide as substrate p... | 31158743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31158743 | 10.1016/j.ejmech.2019.05.059 | Acetylcholinesterase | 3 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | FaDu | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | Cholinesterase | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | A2780 | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | HT-29 | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | MCF7 | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | SW-1736 | 1 |
| 31158743 | 10.1016/j.ejmech.2019.05.059 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine