Compound Detail
CHEMBL3322967
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C=C(CCC=C(C)C)[C@H](O)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
Basic Information
| ChEMBL ID | CHEMBL3322967 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXHLFRSMOKTBBP-VCXBPWIGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.93
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A498 CHEMBL614516 | IC50 | 4.76 | 4.76 | 17300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A498 | IC50 | = | 17300.0 | nM | 4.76 | Cytotoxicity against human A498 cells after 72 hrs by MTT assay | 25124114 |
| NON-PROTEIN TARGET | IC50 | = | 50000.0 | nM | 4.3 | Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay | 25124114 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25124114 | 10.1016/j.bmcl.2014.07.066 | ACHN | 1 |
| 25124114 | 10.1016/j.bmcl.2014.07.066 | A498 | 1 |
| 25124114 | 10.1016/j.bmcl.2014.07.066 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine