Compound Detail
CHEMBL3344125
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CC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Basic Information
| ChEMBL ID | CHEMBL3344125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQGUPVKWTFQNJP-MTJAMWMFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
849.1
MW (Da)
1.29
ALogP
16
HBA
10
HBD
273.4
PSA (Ų)
0.04
QED
3
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Candida albicans CHEMBL366 | IC50 | 5.82 | 5.13 | 1500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Candida albicans | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of biofilm formation of Candida albicans SC5314 incubated for 48 hrs ... | 25302529 |
| Candida albicans | IC50 | = | 36300.0 | nM | 4.44 | Growth inhibition of Candida albicans SC5314 assessed as reduction in reduction ... | 25302529 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25302529 | 10.1021/np500531j | Candida albicans | 7 |
Data from ChEMBL 36 via Core Engine