Compound Detail
CHEMBL200306
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CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC)/C=C/[C@H]1OC(=O)C=C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL200306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWNRMMIDGQJVCO-ZSQVVOHQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
470.7
MW (Da)
6.77
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against HCT116 human colon cancer cell line | 16271470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16271470 | 10.1016/j.bmcl.2005.09.084 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine