Compound Detail
CHEMBL3354231
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CC(=O)O[C@@H]1[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@H](C)[C@H](OC(=O)c3ccccc3)/C2=C/[C@](C)(O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3354231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGQBTBLHNLYVIS-OKLLHYPPSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
656.7
MW (Da)
3.83
ALogP
12
HBA
1
HBD
168.8
PSA (Ų)
0.27
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Saccharomyces cerevisiae CHEMBL361 | IC50 | 5.64 | 4.92 | 2300.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Saccharomyces cerevisiae | IC50 | = | 2300.0 | nM | 5.64 | Toxicity against Saccharomyces cerevisiae AD1-8u(-) | 25437914 |
| Saccharomyces cerevisiae | IC50 | = | 26700.0 | nM | 4.57 | Toxicity against Saccharomyces cerevisiae AD1-8u(-) overexpressing CaCdr1p | 25437914 |
| Saccharomyces cerevisiae | IC50 | = | 28300.0 | nM | 4.55 | Toxicity against Saccharomyces cerevisiae AD1-8u(-) overexpressing CaMdr1p | 25437914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25437914 | 10.1021/np500756z | Saccharomyces cerevisiae | 14 |
| 25437914 | 10.1021/np500756z | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine