Compound Detail
CHEMBL100099
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COc1cc2c(cc1OC)[C@@H](Nc1ccc(C#N)cc1)[C@H]1COC(=O)[C@@H]1[C@@H]2c1cc(OC)c(O)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL100099 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGEAIKSPJFUISL-ULBKPHCJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
4.39
ALogP
9
HBA
2
HBD
119.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | IC50 | 6.85 | 6.85 | 141.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | IC50 | = | 141.0 | nM | 6.85 | Cytotoxicity against H9 cell line | - |
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