Compound Detail
CHEMBL413204
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CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC(=O)/C=C/c1ccc3ccccc3c1)[C@@]1(C)C(=O)[C@H](OC(=O)CCc3ccc(C(=O)c4ccccc4)cc3)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL413204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJOYXJRYFCTFOF-BUCMHVOTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
961.1
MW (Da)
7.91
ALogP
13
HBA
2
HBD
189.0
PSA (Ų)
0.04
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7R CHEMBL614327 | IC50 | 6.07 | 6.07 | 860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7R | IC50 | = | 860.0 | nM | 6.07 | 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 |
Data from ChEMBL 36 via Core Engine