Compound Detail
CHEMBL5572861
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C[C@@H](c1cccc(OC(=O)NCCCCCNc2c3c(nc4cc(Br)ccc24)CCCC3)c1)N(C)C
Basic Information
| ChEMBL ID | CHEMBL5572861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLOHVAHQZJYGNF-FQEVSTJZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
553.5
MW (Da)
6.87
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.27
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 7.67 | 7.67 | 21.6 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 7.32 | 7.32 | 47.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 21.64 | nM | 7.67 | Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate inc... | 38157596 |
| Acetylcholinesterase | IC50 | = | 47.67 | nM | 7.32 | Inhibition of human erythrocyte AChE incubated for 10 mins | 38157596 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38157596 | 10.1016/j.ejmech.2023.116071 | Acetylcholinesterase | 1 |
| 38157596 | 10.1016/j.ejmech.2023.116071 | Cholinesterase | 1 |
| 38157596 | 10.1016/j.ejmech.2023.116071 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine