Compound Detail
CHEMBL504485
CASTALAGIN Enter ChEMBL ID:
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O=C1OC[C@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)c4c3C(=O)O[C@H]([C@H]3OC(=O)c5c-4c(O)c(O)c(O)c5[C@H]3O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O
Basic Information
| ChEMBL ID | CHEMBL504485 |
| Name | CASTALAGIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDYKDZHZAKSYCO-JLQXGYSZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
934.6
MW (Da)
1.32
ALogP
26
HBA
16
HBD
455.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene monooxygenase CHEMBL4241 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene monooxygenase | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... | 11520216 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33270444 | 10.1021/acs.jnatprod.0c00776 | Escherichia coli | 38 |
| - | 10.1021/np50094a030 | Rattus norvegicus | 6 |
| 33270444 | 10.1021/acs.jnatprod.0c00776 | Unchecked | 2 |
| 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 |
| - | 10.1021/np50082a024 | Staphylococcus aureus | 1 |
| - | 10.1021/np50082a024 | Candida albicans | 1 |
| - | 10.1021/np50082a024 | Pseudomonas aeruginosa | 1 |
| - | 10.1021/np50082a024 | HeLa | 1 |
| 8991956 | 10.1021/np960040+ | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine