Compound Detail
CHEMBL463842
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COc1cc([C@@H]2CC(=O)c3c(cc(O)c(C/C=C(\C)CCC=C(C)C)c3O)O2)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL463842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPBJEHBYZUPVDF-JUALLIRVSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
5.76
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.42
Ki 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.08 | 5.08 | 8400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.86 | 4.86 | 13900.0 | 1 |
| Neutrophil elastase CHEMBL248 | IC50 | 4.15 | 4.15 | 71300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid 5-lipoxygenase | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human recombinant 5-LOX assessed as reduction in leukotriene B4 pr... | 28322565 |
| Unchecked | Ki | = | 8400.0 | nM | 5.08 | Mixed-type of inhibition of SARS coronavirus papain-like protease (1541 to 1855 ... | 23623680 |
| Unchecked | IC50 | = | 13900.0 | nM | 4.86 | Inhibition of SARS coronavirus papain-like protease (1541 to 1855 amino acids) e... | 23623680 |
| Neutrophil elastase | IC50 | = | 71300.0 | nM | 4.15 | Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measu... | 28968119 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23623680 | 10.1016/j.bmc.2013.03.027 | Unchecked | 3 |
| 28968119 | 10.1021/acs.jnatprod.7b00325 | Neutrophil elastase | 2 |
| 28322565 | 10.1021/acs.jnatprod.6b01011 | Polyunsaturated fatty acid 5-lipoxygenase | 2 |
| 25735399 | 10.1021/acs.jnatprod.5b00005 | THP-1 | 2 |
| 20192247 | 10.1021/np900681y | MCF7 | 1 |
| 20192247 | 10.1021/np900681y | THP-1 | 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