Compound Detail
CHEMBL554777
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COC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(F)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL554777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNAOIDWZPZWNJQ-ALNQWSAGSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
875.8
MW (Da)
3.38
ALogP
16
HBA
4
HBD
239.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.51 | 8.91 | 0.3 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.41 | 8.825 | 0.4 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 9.21 | 9.21 | 0.6 | 1 |
| HT-29 CHEMBL384 | IC50 | 9.07 | 9.07 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.31 | nM | 9.51 | Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... | 19239240 |
| NON-PROTEIN TARGET | IC50 | = | 0.39 | nM | 9.41 | Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ... | 19239240 |
| NCI-H460 | IC50 | = | 0.61 | nM | 9.21 | Cytotoxicity against human H460 cells after 72 hrs | 19239240 |
| HT-29 | IC50 | = | 0.85 | nM | 9.07 | Cytotoxicity against human HT-29 cells after 72 hrs | 19239240 |
| HT-29 | IC50 | = | 0.8511 | nM | 9.07 | Cytotoxicity against human HT-29 cells | 20116905 |
| MCF7 | IC50 | = | 4.88 | nM | 8.31 | Cytotoxicity against human MCF7 cells expressing P-glycoprotein after 72 hrs | 19239240 |
| NON-PROTEIN TARGET | IC50 | = | 5.81 | nM | 8.24 | Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs | 19239240 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19239240 | 10.1021/np8006556 | MCF7 | 3 |
| 19239240 | 10.1021/np8006556 | NON-PROTEIN TARGET | 2 |
| 19239240 | 10.1021/np8006556 | Unchecked | 1 |
| 19239240 | 10.1021/np8006556 | HT-29 | 1 |
| 19239240 | 10.1021/np8006556 | NCI-H460 | 1 |
| 20116905 | 10.1016/j.ejmech.2009.12.054 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine