Compound Detail
CHEMBL5200776
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CCN(C(C)=O)[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=C\C#C[C@]4(O)CC(=O)C(NC(=O)OC)=C3/C4=C\SSSC)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@H]5O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC
Basic Information
| ChEMBL ID | CHEMBL5200776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKHQCDWIQRKKRZ-ZNANVVAOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1396.4
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK-293T CHEMBL3706568 | IC50 | 9.78 | 9.78 | 0.2 | 1 |
| MES-SA CHEMBL614343 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| MES-SA/Dx5 CHEMBL613827 | IC50 | 7.82 | 7.82 | 15.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK-293T | IC50 | = | 0.166 | nM | 9.78 | Cytotoxicity against HEK293T cells assessed as inhibition in cell growth | 33974423 |
| MES-SA | IC50 | = | 0.364 | nM | 9.44 | Cytotoxicity against human MES-SA cells assessed as inhibition in cell growth | 33974423 |
| MES-SA/Dx5 | IC50 | = | 15.31 | nM | 7.82 | Cytotoxicity against human MES-SA/Dx5 cells assessed as inhibition in cell growt... | 33974423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33974423 | 10.1021/acs.jnatprod.1c00100 | MES-SA/Dx5 | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | MES-SA | 1 |
| 33974423 | 10.1021/acs.jnatprod.1c00100 | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine