Compound Detail
CHEMBL4467116
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CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C[C@H](CO)CC[C@]3(C)[C@]1(C)[C@]21CO1
Basic Information
| ChEMBL ID | CHEMBL4467116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANYDQAOHMBNVMS-YFFLOQLSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
310.4
MW (Da)
1.66
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vero CHEMBL391 | IC50 | 4.34 | 4.34 | 45900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vero | IC50 | = | 45900.0 | nM | 4.34 | Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... | 30860372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Candida albicans | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Cryptococcus neoformans | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Nannizzia gypsea | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Plasmodium falciparum | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | KB | 1 |
| 30860372 | 10.1021/acs.jnatprod.8b00205 | Vero | 1 |
Data from ChEMBL 36 via Core Engine