Compound Detail
CHEMBL3589418
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COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCOC(=O)CCCC(=O)O)cc(O)c3c(=O)c2OCCCOC(=O)CCCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3589418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBGYLQGPALMHIS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
712.8
MW (Da)
5.82
ALogP
12
HBA
3
HBD
205.3
PSA (Ų)
0.06
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.84 | 4.84 | 14300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human MCF7 cells assessed as cell viability by MTT assay | 26079090 |
| Vero | IC50 | = | 6300.0 | nM | 5.2 | Cytotoxicity against African green monkey Vero cells assessed as cell viability ... | 26079090 |
| NON-PROTEIN TARGET | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human MDA-MB-435S cells assessed as cell viability by MTT a... | 26079090 |
| A549 | IC50 | = | 14300.0 | nM | 4.84 | Cytotoxicity against human A549 cells assessed as cell viability by MTT assay | 26079090 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | NON-PROTEIN TARGET | 1 |
| 26079090 | 10.1016/j.ejmech.2015.06.006 | Vero | 1 |
| 26079090 | 10.1016/j.ejmech.2015.06.006 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine