Compound Detail
CHEMBL3589823
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
COc1ccc(-c2oc3c(CC=C(C)C)c(OC(C(=O)O)C(=O)O)cc(O)c3c(=O)c2OC(C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3589823 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAHSIHDVCPDEFF-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
572.5
MW (Da)
2.52
ALogP
10
HBA
5
HBD
227.3
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.1 | 4.1 | 78900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 78900.0 | nM | 4.1 | Cytotoxicity against human MDA-MB-435S cells assessed as cell viability by MTT a... | 26079090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26079090 | 10.1016/j.ejmech.2015.06.006 | NON-PROTEIN TARGET | 1 |
| 26079090 | 10.1016/j.ejmech.2015.06.006 | MCF7 | 1 |
| 26079090 | 10.1016/j.ejmech.2015.06.006 | A549 | 1 |
| 26079090 | 10.1016/j.ejmech.2015.06.006 | Vero | 1 |
Data from ChEMBL 36 via Core Engine