Compound Detail
CHEMBL169066
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(O)c3)[C@H]3COC(=O)[C@H]23)OCO4)c(Cl)c(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL169066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIJSUFSQZFVNPL-WLZNGNGHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
525.9
MW (Da)
4.59
ALogP
9
HBA
3
HBD
115.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 5700.0 | nM | 5.24 | Concentration required for 50% reduction in KB cell number after 3-day incubatio... | 1312600 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1312600 | 10.1021/jm00083a009 | ADMET | 1 |
| 1312600 | 10.1021/jm00083a009 | DNA topoisomerase II | 1 |
| 1312600 | 10.1021/jm00083a009 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine