Compound Detail
CHEMBL2086816
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COc1cc(/C=C/C(=O)OCc2ccc(OCc3c(-c4ccccc4)no[n+]3[O-])cc2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL2086816 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CKYUUFCIJRAWRK-GXDHUFHOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.02
ALogP
8
HBA
1
HBD
118.0
PSA (Ų)
0.22
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.93 | 4.93 | 11700.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.36 | 4.36 | 44200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 11700.0 | nM | 4.93 | Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay | 22954735 |
| A549 | IC50 | = | 17200.0 | nM | 4.76 | Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay | 22954735 |
| NCI-H460 | IC50 | = | 44200.0 | nM | 4.36 | Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay | 22954735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22954735 | 10.1016/j.bmcl.2012.08.038 | NON-PROTEIN TARGET | 4 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | A549 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | NCI-H460 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | NCI-H157 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | NCI-H1792 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | HOP-62 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | NCI-H1299 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | Calu-1 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | LOX IMVI | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | M14 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine