Compound Detail
CHEMBL550300
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COc1ccc(-c2oc3c(CC=C(C)C)c(OS(C)(=O)=O)cc(O)c3c(=O)c2OS(C)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL550300 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORIHZSOICYHLQQ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
3.36
ALogP
10
HBA
1
HBD
146.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.09 | 4.09 | 80780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 80780.0 | nM | 4.09 | Cytotoxicity against human MCF7/ADR cells after 72 hrs by MTT assay | 19523827 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19523827 | 10.1016/j.bmcl.2009.05.103 | Unchecked | 5 |
| 19523827 | 10.1016/j.bmcl.2009.05.103 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine