Compound Detail
CHEMBL459258
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COc1cc([C@H]2Oc3cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c3C(=O)[C@@H]2O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL459258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHOYRZLJSAAOGW-WFQOKMFZSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
454.5
MW (Da)
4.72
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.02
Ki 3 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 4.95 | 4.95 | 11200.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | Ki | 4.74 | 4.74 | 18200.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.31 | 4.31 | 48500.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 4.17 | 4.17 | 68200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 6600.0 | nM | 5.18 | Mixed-type of inhibition of SARS coronavirus papain-like protease (1541 to 1855 ... | 23623680 |
| Unchecked | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of SARS coronavirus papain-like protease (1541 to 1855 amino acids) e... | 23623680 |
| Butyrylcholinesterase | IC50 | = | 11200.0 | nM | 4.95 | Inhibition of equine BChE assessed as butyrylthiocholine iodide hydrolysis after... | 22445674 |
| Butyrylcholinesterase | Ki | = | 18200.0 | nM | 4.74 | Mixed type inhibition of equine BChE using butyrylthiocholine iodide as substrat... | 22445674 |
| Acetylcholinesterase | IC50 | = | 48500.0 | nM | 4.31 | Inhibition of human erythrocyte AChE assessed as acetylthiocholine iodide hydrol... | 22445674 |
| Acetylcholinesterase | Ki | = | 68200.0 | nM | 4.17 | Mixed type inhibition of human erythrocyte AChE using acetylthiocholine iodide a... | 22445674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22445674 | 10.1016/j.bmc.2012.02.044 | Acetylcholinesterase | 4 |
| 23623680 | 10.1016/j.bmc.2013.03.027 | Unchecked | 3 |
| 25735399 | 10.1021/acs.jnatprod.5b00005 | THP-1 | 2 |
| 22445674 | 10.1016/j.bmc.2012.02.044 | Butyrylcholinesterase | 2 |
| 20192247 | 10.1021/np900681y | MCF7 | 1 |
| 25735399 | 10.1021/acs.jnatprod.5b00005 | NON-PROTEIN TARGET | 1 |
| 20192247 | 10.1021/np900681y | BJ | 1 |
| 20192247 | 10.1021/np900681y | HeLa | 1 |
| 20192247 | 10.1021/np900681y | U-266 | 1 |
| 20192247 | 10.1021/np900681y | RPMI-8226 | 1 |
| 20192247 | 10.1021/np900681y | CCRF-CEM | 1 |
| 18293924 | 10.1021/np070446u | Escherichia coli | 1 |
| 18293924 | 10.1021/np070446u | Staphylococcus epidermidis | 1 |
| 18293924 | 10.1021/np070446u | Staphylococcus aureus | 1 |
| 18293924 | 10.1021/np070446u | Listeria monocytogenes | 1 |
| 18293924 | 10.1021/np070446u | Enterococcus faecalis | 1 |
| 18293924 | 10.1021/np070446u | Bacillus subtilis | 1 |
| 18293924 | 10.1021/np070446u | Bacillus cereus | 1 |
| 18293924 | 10.1021/np070446u | Candida albicans | 1 |
| 18293924 | 10.1021/np070446u | Salmonella enteritidis | 1 |
Data from ChEMBL 36 via Core Engine