Compound Detail
CHEMBL4061332
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CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL4061332 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQZBLJHOQQVROW-SRUCLCPBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
590.9
MW (Da)
6.24
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pichia kudriavzevii CHEMBL612841 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Nakaseomyces glabratus CHEMBL612647 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pichia kudriavzevii | IC50 | = | 33.0 | nM | 7.48 | Antifungal activity against Candida krusei ATCC 6258 assessed as inhibition of m... | 31244146 |
| Nakaseomyces glabratus | IC50 | = | 130.0 | nM | 6.89 | Antifungal activity against Candida glabrata ATCC 90030 assessed as inhibition o... | 31244146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31244146 | 10.1021/acs.jnatprod.8b01025 | Pichia kudriavzevii | 3 |
| 31244146 | 10.1021/acs.jnatprod.8b01025 | Nakaseomyces glabratus | 3 |
| 28231520 | 10.1016/j.ejmech.2017.02.005 | Brugia malayi | 1 |
| 28231520 | 10.1016/j.ejmech.2017.02.005 | Caenorhabditis elegans | 1 |
Data from ChEMBL 36 via Core Engine