Compound Detail
CHEMBL399334
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C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL399334 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEPNJGVJOADIPJ-RCJHNZBJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
696.8
MW (Da)
-0.54
ALogP
14
HBA
7
HBD
221.9
PSA (Ų)
0.10
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Bel-7402 CHEMBL614279 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 290.0 | nM | 6.54 | Cytotoxicity against human BCG823 cells after 48 hrs by sulforhodamine B assay | 17844995 |
| Bel-7402 | IC50 | = | 870.0 | nM | 6.06 | Cytotoxicity against human Bel7402 cells after 48 hrs by sulforhodamine B assay | 17844995 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17844995 | 10.1021/np070150o | NON-PROTEIN TARGET | 1 |
| 17844995 | 10.1021/np070150o | Bel-7402 | 1 |
Data from ChEMBL 36 via Core Engine