Compound Detail
CHEMBL4168944
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C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@H]3[C@H](O[C@@H](CCCCC)CCCCOC(=O)CCC(=O)OC[C@@H](O2)[C@H]1OC(=O)/C=C/c1ccccc1)O[C@H](C)[C@H](OC(C)=O)[C@@H]3O
Basic Information
| ChEMBL ID | CHEMBL4168944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXTOWXBHKRVHOG-QSUHYKMXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
818.9
MW (Da)
4.01
ALogP
16
HBA
2
HBD
208.9
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.54 | 6.54 | 290.3 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.15 | 6.15 | 710.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 290.3 | nM | 6.54 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 29291442 |
| MCF7 | IC50 | = | 710.5 | nM | 6.15 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 29291442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29291442 | 10.1016/j.ejmech.2017.11.022 | MCF-10A | 1 |
| 29291442 | 10.1016/j.ejmech.2017.11.022 | MDA-MB-231 | 1 |
| 29291442 | 10.1016/j.ejmech.2017.11.022 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine