Compound Detail
CHEMBL431418
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CCS[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
Basic Information
| ChEMBL ID | CHEMBL431418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIONOFSIPCNPKD-COWZOJLOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
3.87
ALogP
8
HBA
1
HBD
83.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| H9 CHEMBL614806 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against H9 cell line | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)10108-1 | H9 | 2 |
| 2537424 | 10.1021/jm00123a016 | ADMET | 1 |
| 2537424 | 10.1021/jm00123a016 | DNA topoisomerase II | 1 |
Data from ChEMBL 36 via Core Engine