Compound Detail
CHEMBL4059696
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CC(C)=C[C@H](O)C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](O)C=C4[C@@H](CC[C@H](O)C4(C)C)[C@@]3(C=O)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4059696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBXNBPFTVLJTMK-VAPWOBEHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
5.46
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caenorhabditis elegans CHEMBL613135 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | IC50 | = | 30000.0 | nM | 4.52 | Nematocidal activity against Caenorhabditis elegans | 28231520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28231520 | 10.1016/j.ejmech.2017.02.005 | Caenorhabditis elegans | 1 |
Data from ChEMBL 36 via Core Engine