Compound Detail
CHEMBL3394948
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CCCCCCCCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CCCCCCCCC2=C[C@H](C)OC2=O)O1
Basic Information
| ChEMBL ID | CHEMBL3394948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKIGUOPELJKEHG-KCGNSSGESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
564.9
MW (Da)
9.12
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.22 | 4.22 | 59880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 59880.0 | nM | 4.22 | Cytotoxicity against taxol-resistant human A549 cells assessed as reduction in c... | 25582602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25582602 | 10.1016/j.bmcl.2014.12.088 | A549 | 1 |
Data from ChEMBL 36 via Core Engine