Compound Detail
CHEMBL505939
ESCIN IB Enter ChEMBL ID:
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C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C
Basic Information
| ChEMBL ID | CHEMBL505939 |
| Name | ESCIN IB |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXNVHPCVMSNXNP-OXPBSUTMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1131.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania infantum CHEMBL612848 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| Protease CHEMBL2366517 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania infantum | IC50 | = | 1370.0 | nM | 5.86 | Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/6 amastigotes i... | 30145372 |
| Protease | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of HIV1 protease | 10579862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Dihydroorotate dehydrogenase (fumarate) | 2 |
| 30145372 | 10.1016/j.ejmech.2018.08.033 | Leishmania infantum | 2 |
| 10579862 | 10.1021/np990180u | Protease | 1 |
Data from ChEMBL 36 via Core Engine