Compound Detail
CHEMBL2088778
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COc1cc(/C=C/C(=O)OCCCCCCO[N+](=O)[O-])ccc1OCCCCCCO[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL2088778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QSOHSXFBQHBJNA-ACCUITESSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
484.5
MW (Da)
4.17
ALogP
10
HBA
0
HBD
149.5
PSA (Ų)
0.09
QED
0
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calu-1 CHEMBL613505 | IC50 | 4.56 | 4.56 | 27800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calu-1 | IC50 | = | 27800.0 | nM | 4.56 | Cytotoxicity against human Calu1 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 | Calu-1 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | A549 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | NCI-H157 | 1 |
| 22954735 | 10.1016/j.bmcl.2012.08.038 | NCI-H460 | 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 | 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