Compound Detail
CHEMBL100325
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COc1cc([C@@H]2c3cc(O)c(O)cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL100325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMPCOLOECPREKW-HQKIHSOMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
1.79
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against H9 cell line | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10108-1 | H9 | 2 |
Data from ChEMBL 36 via Core Engine