Compound Detail
CHEMBL554541
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CCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3cccc(OC)c3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(F)F)NC(=O)OC(C)(C)C)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL554541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPQHDYSBPCMTRY-ZQXHHGHLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
879.9
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 9.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 9.47 | 9.355 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 0.34 | nM | 9.47 | Cytotoxicity against P-glycoprotein deficient wild type human MCF7 cells after 7... | 19239240 |
| MCF7 | IC50 | = | 0.57 | nM | 9.24 | 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