Compound Detail
CHEMBL475942
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COc1cc(/C=C(/C)[N+](=O)[O-])c(-c2ccccc2/C=C(/C)[N+](=O)[O-])c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL475942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWAKNSAWOJGSKC-WGYBXSNTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
4.65
ALogP
7
HBA
0
HBD
114.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| KB CHEMBL398 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against human A549 cells assessed as reduction of cell growth by SR... | 18782668 |
| PC-3 | IC50 | = | 290.0 | nM | 6.54 | Cytotoxicity against human PC-3 cells assessed as reduction of cell growth by SR... | 18782668 |
| KB | IC50 | = | 410.0 | nM | 6.39 | Cytotoxicity against human KB cells assessed as reduction of cell growth by SRB ... | 18782668 |
| NON-PROTEIN TARGET | IC50 | = | 510.0 | nM | 6.29 | Cytotoxicity against drug-resistant human KB-VIN cells assessed as reduction of ... | 18782668 |
| Unchecked | IC50 | = | 750.0 | nM | 6.12 | Inhibition of LPS-induced NF-kappaB activation in mouse RAW264.7 cells treated 3... | 24315191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18782668 | 10.1016/j.bmcl.2008.08.050 | PC-3 | 1 |
| 18782668 | 10.1016/j.bmcl.2008.08.050 | A549 | 1 |
| 18782668 | 10.1016/j.bmcl.2008.08.050 | KB | 1 |
| 18782668 | 10.1016/j.bmcl.2008.08.050 | NON-PROTEIN TARGET | 1 |
| 24315191 | 10.1016/j.bmc.2013.11.018 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine