Compound Detail
CHEMBL266892
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NCNC(=O)c2ccccc2O)[C@H](O)[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL266892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEXRSNKGQVJRPG-DKNGMFFESA-N |
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
692.7
MW (Da)
0.73
ALogP
14
HBA
8
HBD
241.4
PSA (Ų)
0.09
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Anti-estrogen binding site (AEBS) CHEMBL612409 | IC50 | 7.3 | 6.815 | 50.0 | 4 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.95 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Anti-estrogen binding site (AEBS) | IC50 | = | 50.0 | nM | 7.3 | Growth inhibition of MDA-MB-435 cells containing antiestrogen binding sites | 15588086 |
| NON-PROTEIN TARGET | IC50 | = | 61.0 | nM | 7.21 | Growth inhibition of ER expressing Rtx6 cells after 4 hrs | 15588086 |
| Anti-estrogen binding site (AEBS) | IC50 | = | 70.0 | nM | 7.16 | Growth inhibition of MCF7 cells expressing ER and antiestrogen binding sites | 15588086 |
| Anti-estrogen binding site (AEBS) | IC50 | = | 80.0 | nM | 7.1 | Growth inhibition of MDA-MB-231 cells containing antiestrogen binding sites | 15588086 |
| Anti-estrogen binding site (AEBS) | IC50 | = | 2000.0 | nM | 5.7 | Growth inhibition of multidrug resistant MCF7/Adr cells containing antiestrogen ... | 15588086 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588086 | 10.1021/jm049496b | Anti-estrogen binding site (AEBS) | 4 |
| 15588086 | 10.1021/jm049496b | NON-PROTEIN TARGET | 1 |
| 15588086 | 10.1021/jm049496b | MCF7 | 1 |
| 15588086 | 10.1021/jm049496b | ADMET | 1 |
| 26881291 | 10.1021/acs.jmedchem.5b01956 | No relevant target | 1 |
| 26881291 | 10.1021/acs.jmedchem.5b01956 | NCI/ADR-RES | 1 |
Data from ChEMBL 36 via Core Engine