Compound Detail
CHEMBL1929102
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COC[C@H]1O[C@@H](Oc2c3c(c(-c4ccc5c(c4)OCO5)c4cc(OC)c(OC)cc24)C(=O)OC3)[C@H](O)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1929102 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFGJCBVTWGNXJW-STROAALWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
556.5
MW (Da)
1.76
ALogP
12
HBA
3
HBD
151.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 4100.0 | nM | 5.39 | Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B and MTT ass... | 22119124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22119124 | 10.1016/j.ejmech.2011.11.011 | HCT-116 | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | MCF7 | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | KB | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine