Compound Detail
CHEMBL221697
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C[C@@H]1C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CC[C@H]2C(=O)O)C/C=C/C=C(/C#N)[C@H](O)[C@@H](C)C1
Basic Information
| ChEMBL ID | CHEMBL221697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOKPUKQFVXDBSJ-GUNUBHQASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
475.6
MW (Da)
4.25
ALogP
6
HBA
3
HBD
127.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against NCI60 cell line | 16962775 |
| HUVEC | IC50 | = | 500.0 | nM | 6.3 | Growth inhibition in HUVEC | 16962775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16962775 | 10.1016/j.bmcl.2006.08.073 | NON-PROTEIN TARGET | 6 |
| 16962775 | 10.1016/j.bmcl.2006.08.073 | HUVEC | 5 |
| 16962775 | 10.1016/j.bmcl.2006.08.073 | SF-268 | 1 |
| 16962775 | 10.1016/j.bmcl.2006.08.073 | NCI-H460 | 1 |
| 16962775 | 10.1016/j.bmcl.2006.08.073 | MCF7 | 1 |
| 16962775 | 10.1016/j.bmcl.2006.08.073 | OVCAR-3 | 1 |
| 16962775 | 10.1016/j.bmcl.2006.08.073 | DU-145 | 1 |
| 16962775 | 10.1016/j.bmcl.2006.08.073 | LNCaP | 1 |
| 16962775 | 10.1016/j.bmcl.2006.08.073 | A498 | 1 |
| 16962775 | 10.1016/j.bmcl.2006.08.073 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine