Compound Detail
CHEMBL448034
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C[C@H]1[C@H](O[C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35O4)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3
Basic Information
| ChEMBL ID | CHEMBL448034 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQEOZJHTBAWJLC-AZVVYKQTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
5.56
ALogP
7
HBA
0
HBD
64.6
PSA (Ų)
0.47
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.05 | 5.05 | 8900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against mouse EN2 cells after 72 hrs by MTT assay | 9134741 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9134741 | 10.1021/np9605495 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine