Compound Detail
CHEMBL3559488
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COC(=O)C1=CO[C@@H](C)[C@H]2C[n+]3ccc4c([nH]c5ccccc54)c3C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3559488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYTGDNHDOZPMIW-VBNZEHGJSA-O |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
349.4
MW (Da)
2.87
ALogP
3
HBA
1
HBD
55.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.11
Ki 1 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL220 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | Ki | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 780.0 | nM | 6.11 | Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate ... | 33528252 |
| Cytochrome P450 2D6 | Ki | = | 2200.0 | nM | 5.66 | Inhibitory effect on Bufuralol 1'-hydroxylation by human liver microsomes (Ki = ... | 8487254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8487254 | 10.1021/jm00061a004 | Cytochrome P450 2D6 | 1 |
| - | 10.1039/C2MD20076G | Acetylcholinesterase | 1 |
| 33528252 | 10.1021/acs.jmedchem.0c01887 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine