Compound Detail
CHEMBL3326017
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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)OCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL3326017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDDDPBORFCZCFS-ROIFHPHPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1252.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.06 | 5.05 | 8700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human MCF7 cells in presence of 10 mM DTT after 48 hrs by S... | 25084144 |
| MCF7 | IC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against human MCF7 cells after 48 hrs by SRB assay | 25084144 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25084144 | 10.1016/j.ejmech.2014.07.035 | No relevant target | 2 |
| 25084144 | 10.1016/j.ejmech.2014.07.035 | MCF7 | 2 |
| 25084144 | 10.1016/j.ejmech.2014.07.035 | Serum | 1 |
| 25084144 | 10.1016/j.ejmech.2014.07.035 | A549 | 1 |
Data from ChEMBL 36 via Core Engine