Compound Detail
CHEMBL555697
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COc1cccc(C(=O)O[C@H]2[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(=O)C3CC3)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C[C@]2(O)C3(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL555697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFRCYRWUOIEKCW-LOBMMKQISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
891.9
MW (Da)
3.64
ALogP
16
HBA
4
HBD
239.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 10.04 | 9.68 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.092 | nM | 10.04 | Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... | 19239240 |
| MCF7 | IC50 | = | 0.48 | nM | 9.32 | Cytotoxicity against human MCF7 cells expressing P-glycoprotein after 72 hrs | 19239240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19239240 | 10.1021/np8006556 | MCF7 | 3 |
Data from ChEMBL 36 via Core Engine