Compound Detail
CHEMBL501602
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C[C@@H]1CCC2[C@@H](C)[C@H](O[C@@H]3O[C@H]4O[C@@]5(C)CC[C@@H]6[C@@H](C)CCC([C@@H]3C)[C@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4
Basic Information
| ChEMBL ID | CHEMBL501602 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFPBBOCDGYBNBR-WTICGZRISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
5.42
ALogP
9
HBA
0
HBD
83.1
PSA (Ų)
0.42
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against mouse Ehrlich Ascites carcinoma by trypan blue exclusion as... | 17618015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17618015 | 10.1016/j.ejmech.2007.04.019 | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine