Compound Detail
CHEMBL488768
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CCOP(=O)(CN1C/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)C1)OCC
Basic Information
| ChEMBL ID | CHEMBL488768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STABKZGQOREEIG-KVVJQUGZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
5.08
ALogP
9
HBA
0
HBD
142.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.3 | 5030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 19046794 |
| PC-3 | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 19046794 |
| SK-OV-3 | IC50 | = | 1520.0 | nM | 5.82 | Cytotoxicity against human Scov3 cells after 72 hrs by MTT assay | 19046794 |
| NON-PROTEIN TARGET | IC50 | = | 5030.0 | nM | 5.3 | Cytotoxicity against human Caov3 cells after 72 hrs by MTT assay | 19046794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19046794 | 10.1016/j.ejmech.2008.10.019 | A549 | 1 |
| 19046794 | 10.1016/j.ejmech.2008.10.019 | PC-3 | 1 |
| 19046794 | 10.1016/j.ejmech.2008.10.019 | SK-OV-3 | 1 |
| 19046794 | 10.1016/j.ejmech.2008.10.019 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine