Compound Detail
CHEMBL319724
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COc1cc2c(cc1OC)[C@@H](Nc1ccc([N+](=O)[O-])cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(O)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL319724 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADFKUAKREZUYMC-QNMIOERPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
536.5
MW (Da)
4.42
ALogP
10
HBA
2
HBD
138.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.8
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | IC50 | = | 158.0 | nM | 6.8 | Cytotoxicity against H9 cell line | - |
| ADMET | IC50 | = | 1300.0 | nM | 5.89 | Concentration required for 50% reduction in KB cell number after 3-day incubatio... | 1312601 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10108-1 | H9 | 2 |
| - | 10.1016/S0960-894X(97)10108-1 | ADMET | 1 |
| 1312601 | 10.1021/jm00083a010 | ADMET | 1 |
| 1312601 | 10.1021/jm00083a010 | DNA topoisomerase II | 1 |
| 1312601 | 10.1021/jm00083a010 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine