Compound Detail
CHEMBL2086813
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COc1cc(/C=C/C(=O)Oc2cccc(OCc3c(-c4ccccc4)no[n+]3[O-])c2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL2086813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFYDSKLMXPAEMR-ACCUITESSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
3.89
ALogP
8
HBA
1
HBD
118.0
PSA (Ų)
0.18
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.94 | 4.94 | 11600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.85 | 4.6 | 14200.0 | 2 |
| NCI-H157 CHEMBL614783 | IC50 | 4.61 | 4.61 | 24700.0 | 1 |
| LOX IMVI CHEMBL614096 | IC50 | 4.31 | 4.31 | 49400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 720.0 | nM | 6.14 | Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay | 22954735 |
| NCI-H460 | IC50 | = | 11600.0 | nM | 4.94 | Cytotoxicity against human H460 cells after 72 hrs by alamar blue assay | 22954735 |
| NON-PROTEIN TARGET | IC50 | = | 14200.0 | nM | 4.85 | Cytotoxicity against human SKBR cells after 72 hrs by alamar blue assay | 22954735 |
| NCI-H157 | IC50 | = | 24700.0 | nM | 4.61 | Cytotoxicity against human NCI-H157 cells after 72 hrs by alamar blue assay | 22954735 |
| NON-PROTEIN TARGET | IC50 | = | 44600.0 | nM | 4.35 | Cytotoxicity against human M4E cells after 72 hrs by alamar blue assay | 22954735 |
| LOX IMVI | IC50 | = | 49400.0 | nM | 4.31 | Cytotoxicity against human LOXIMVI 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 | LOX IMVI | 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 | M14 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine