Compound Detail
CHEMBL3337986
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COc1cc(CCc2cc(O)c(Cc3c(CCc4ccc(O)c(OC)c4)cc(O)cc3OC)c(OC)c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL3337986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDGOSLNNWLLSGF-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
5.70
ALogP
8
HBA
4
HBD
117.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.92 | 4.92 | 12060.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.81 | 4.81 | 15550.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.8 | 4.8 | 15790.0 | 1 |
| SMMC-7721 CHEMBL613831 | IC50 | 4.78 | 4.78 | 16630.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.74 | 4.74 | 18190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 12060.0 | nM | 4.92 | Cytotoxicity against human MCF7 cells assessed as reduction in cell number | 25316316 |
| A549 | IC50 | = | 15550.0 | nM | 4.81 | Cytotoxicity against human A549 cells assessed as reduction in cell number | 25316316 |
| NON-PROTEIN TARGET | IC50 | = | 15790.0 | nM | 4.8 | Cytotoxicity against human HL60 cells assessed as reduction in cell number | 25316316 |
| SMMC-7721 | IC50 | = | 16630.0 | nM | 4.78 | Cytotoxicity against human SMMC7721 cells assessed as reduction in cell number | 25316316 |
| SW480 | IC50 | = | 18190.0 | nM | 4.74 | Cytotoxicity against human SW480 cells assessed as reduction in cell number | 25316316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25316316 | 10.1016/j.bmcl.2014.09.052 | A549 | 1 |
| 25316316 | 10.1016/j.bmcl.2014.09.052 | SMMC-7721 | 1 |
| 25316316 | 10.1016/j.bmcl.2014.09.052 | NON-PROTEIN TARGET | 1 |
| 25316316 | 10.1016/j.bmcl.2014.09.052 | MCF7 | 1 |
| 25316316 | 10.1016/j.bmcl.2014.09.052 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine