Compound Detail
CHEMBL555946
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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(C)=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C(F)(F)F)C[C@]2(O)C3(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL555946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSUFDARDIYJUTD-SPDUMSMVSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
871.9
MW (Da)
3.03
ALogP
16
HBA
4
HBD
239.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.49 | 8.775 | 0.3 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.48 | 8.94 | 0.3 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| HT-29 CHEMBL384 | IC50 | 9.16 | 9.16 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.32 | nM | 9.49 | Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... | 19239240 |
| NON-PROTEIN TARGET | IC50 | = | 0.33 | nM | 9.48 | Cytotoxicity against P-glycoprotein deficient wild type human LCC-6 cells after ... | 19239240 |
| NCI-H460 | IC50 | = | 0.38 | nM | 9.42 | Cytotoxicity against human H460 cells after 72 hrs | 19239240 |
| HT-29 | IC50 | = | 0.69 | nM | 9.16 | Cytotoxicity against human HT-29 cells after 72 hrs | 19239240 |
| HT-29 | IC50 | = | 0.6918 | nM | 9.16 | Cytotoxicity against human HT-29 cells | 20116905 |
| NON-PROTEIN TARGET | IC50 | = | 3.99 | nM | 8.4 | Cytotoxicity against human LCC-6 cells expressing P-glycoprotein after 72 hrs | 19239240 |
| MCF7 | IC50 | = | 8.8 | nM | 8.06 | 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 |
| 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