Compound Detail
CHEMBL89748
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CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL89748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFTVDRKOGSPAGQ-ROXBGBNYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
785.9
MW (Da)
2.85
ALogP
14
HBA
5
HBD
224.4
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 7.89 | 6.76 | 12.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 12.8 | nM | 7.89 | In vitro cytotoxicity against murine P388 cell lines | - |
| P388 | IC50 | = | 2360.0 | nM | 5.63 | In vitro cytotoxicity against doxorubicin resistant P388 cell lines | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80298-5 | P388 | 3 |
| - | 10.1016/S0960-894X(01)80298-5 | Mus musculus | 3 |
Data from ChEMBL 36 via Core Engine