Compound Detail
CHEMBL3422423
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)[C@H]1O[C@@]2(CCC[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O)[C@H](C)O3)[C@@H](C)/C=C/C=C(\C)c3cc(O)c(C)cc3C(=O)O)O2)C[C@H](O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL3422423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQCVEFDURQAQLU-XCMLWEBASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
714.9
MW (Da)
7.32
ALogP
9
HBA
4
HBD
144.1
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.16 | 5.965 | 700.0 | 2 |
| B16 CHEMBL381 | IC50 | 4.39 | 4.39 | 40600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 700.0 | nM | 6.16 | Growth inhibition of human Saos2 cells by MTT method | 25611131 |
| NON-PROTEIN TARGET | IC50 | = | 1700.0 | nM | 5.77 | Growth inhibition of human MG63 cells by MTT method | 25611131 |
| B16 | IC50 | = | 40600.0 | nM | 4.39 | Growth inhibition of mouse B16 cells by MTT method | 25611131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25611131 | 10.1021/np500468f | NON-PROTEIN TARGET | 2 |
| 25611131 | 10.1021/np500468f | B16 | 1 |
Data from ChEMBL 36 via Core Engine