Compound Detail
CHEMBL58284
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CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)CNC(=O)c3ccc4ccccc4c3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL58284 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWFPKHWVNOUEBP-CIPIUDJMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
797.9
MW (Da)
3.79
ALogP
13
HBA
3
HBD
201.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7R CHEMBL614327 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7R | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity was evaluated at 1 uM concentration in MCF7-R cell line when co-adm... | 9871652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871652 | 10.1016/s0960-894x(97)10218-9 | MCF7R | 2 |
| 15771464 | 10.1021/jm049483y | MCF7R | 1 |
Data from ChEMBL 36 via Core Engine