Compound Detail
CHEMBL3589824
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COc1ccc(-c2oc3c(CC=C(C)C)c(OCCCC(=O)O)cc(O)c3c(=O)c2OCCCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3589824 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEFPBRYGOPZMPB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
5.17
ALogP
8
HBA
3
HBD
152.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.51 | 4.51 | 31100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human A549 cells assessed as cell viability by MTT assay | 26079090 |
| NON-PROTEIN TARGET | IC50 | = | 31100.0 | nM | 4.51 | 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