Compound Detail
CHEMBL448796
MALLOTINIC ACID Enter ChEMBL ID:
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O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(Oc4c(C(=O)O)cc(O)c(O)c4O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL448796 |
| Name | MALLOTINIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJIFASHLGBHDDS-GEFDNOIESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
802.6
MW (Da)
0.61
ALogP
22
HBA
14
HBD
397.6
PSA (Ų)
0.07
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11520216 | 10.1021/np010100y | Squalene monooxygenase | 1 |
| 1431932 | 10.1021/np50086a002 | TE-671 | 1 |
| 1431932 | 10.1021/np50086a002 | HCT-8 | 1 |
| 1431932 | 10.1021/np50086a002 | A549 | 1 |
| 1431932 | 10.1021/np50086a002 | KB | 1 |
| 1431932 | 10.1021/np50086a002 | NON-PROTEIN TARGET | 1 |
| 15652581 | 10.1016/j.phytochem.2004.11.016 | Unchecked | 1 |
| 15652581 | 10.1016/j.phytochem.2004.11.016 | Candida albicans | 1 |
| 15652581 | 10.1016/j.phytochem.2004.11.016 | Corynebacterium accolens | 1 |
| 15652581 | 10.1016/j.phytochem.2004.11.016 | Staphylococcus aureus | 1 |
| 15652581 | 10.1016/j.phytochem.2004.11.016 | Pectobacterium carotovorum | 1 |
Data from ChEMBL 36 via Core Engine