Compound Detail
CHEMBL4451985
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C=C[C@@](C)(O)CC/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O[C@](C)(C=C)CCCC(C)C(=O)O[C@H]2C[C@]3(C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O[C@@H]5O[C@@H](CO)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)CC[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@]54C)[C@@H]3CC2(C)C)O[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4451985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJYCFZULMUUEAO-FIOGVEHESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
2144.4
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AZ-521 cell line CHEMBL614274 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AZ-521 cell line | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human AZ-521 cells assessed as reduction in cell viability ... | 30520635 |
| HL-60 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... | 30520635 |
| A549 | IC50 | = | 660.0 | nM | 6.18 | Cytotoxicity against human A549 cells assessed as reduction in cell viability af... | 30520635 |
| SK-BR-3 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against human SKBR3 cells assessed as reduction in cell viability a... | 30520635 |
| WI-38 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human WI38 cells assessed as reduction in cell viability af... | 30520635 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30520635 | 10.1021/acs.jnatprod.8b00167 | B16-F10 | 6 |
| 30520635 | 10.1021/acs.jnatprod.8b00167 | AZ-521 cell line | 1 |
| 30520635 | 10.1021/acs.jnatprod.8b00167 | HL-60 | 1 |
| 30520635 | 10.1021/acs.jnatprod.8b00167 | SK-BR-3 | 1 |
| 30520635 | 10.1021/acs.jnatprod.8b00167 | A549 | 1 |
| 30520635 | 10.1021/acs.jnatprod.8b00167 | WI-38 | 1 |
| 30520635 | 10.1021/acs.jnatprod.8b00167 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine