Compound Detail
CHEMBL394665
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C[C@H]1C=C(CCCCCCCCCCC[C@@H](O)[C@H]2CC[C@H]([C@H]3CC[C@H]([C@H](O)CCCCCCCCCCCO)O3)O2)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL394665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DITCCVWUZRNCJW-XOTOMLERSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
622.9
MW (Da)
7.86
ALogP
7
HBA
3
HBD
105.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 35.0 | nM | 7.46 | Cytotoxicity against HCT116 cells | 17329102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17329102 | 10.1016/j.bmcl.2007.02.033 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine