Compound Detail
CHEMBL4437686
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CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](OC(=O)c3ccc(C(=O)O[C@@H]4C=C[C@]5(O[C@H]([C@@H](CC)C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]6O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]6C)[C@@H](C)C[C@H]5C)O[C@@]45CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O5)cc3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4437686 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPWNNZJLSJHMHP-YYLDAGBUSA-L |
| Parent Compound | CHEMBL4595212 |
| Active Moiety | CHEMBL4595212 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1632.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| JIMT-1 CHEMBL4296443 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human SKBR3 cells by SRB assay | 30684870 |
| LoVo | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human LoVo cells by SRB assay | 30684870 |
| MCF7 | IC50 | = | 1800.0 | nM | 5.75 | Antiproliferative activity against human MCF7 cells by SRB assay | 30684870 |
| JIMT-1 | IC50 | = | 2400.0 | nM | 5.62 | Antiproliferative activity against human JIMT1 cells by SRB assay | 30684870 |
| Unchecked | IC50 | = | 2800.0 | nM | 5.55 | Antiproliferative activity against human LoVo/DX cells by SRB assay | 30684870 |
| MCF-10A | IC50 | = | 21000.0 | nM | 4.68 | Antiproliferative activity against human MCF10A cells by SRB assay | 30684870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30684870 | 10.1016/j.ejmech.2019.01.034 | MCF7 | 1 |
| 30684870 | 10.1016/j.ejmech.2019.01.034 | LoVo | 1 |
| 30684870 | 10.1016/j.ejmech.2019.01.034 | Unchecked | 1 |
| 30684870 | 10.1016/j.ejmech.2019.01.034 | JIMT-1 | 1 |
| 30684870 | 10.1016/j.ejmech.2019.01.034 | SK-BR-3 | 1 |
| 30684870 | 10.1016/j.ejmech.2019.01.034 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine