Compound Detail
CHEMBL2205174
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COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)ccc1O
Basic Information
| ChEMBL ID | CHEMBL2205174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDJXUGTZSVCSLA-FCXRPNKRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
530.5
MW (Da)
5.46
ALogP
10
HBA
2
HBD
163.0
PSA (Ų)
0.21
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.2 | 5.2 | 6250.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.9 | 4.9 | 12500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 6250.0 | nM | 5.2 | Cytotoxicity against human HepG2 cells assessed as cell viability after 48 hrs b... | 26810315 |
| NON-PROTEIN TARGET | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human HCT116 cells assessed as cell viability after 48 hrs ... | 26810315 |
| NON-PROTEIN TARGET | IC50 | = | 12500.0 | nM | 4.9 | Cytotoxicity against human QG56 cells assessed as cell viability after 48 hrs by... | 26810315 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26810315 | 10.1016/j.bmcl.2015.12.013 | No relevant target | 12 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | Aspergillus flavus | 2 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | Aspergillus fumigatus | 2 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | Aspergillus niger | 2 |
| 26810315 | 10.1016/j.bmcl.2015.12.013 | HepG2 | 2 |
| 26810315 | 10.1016/j.bmcl.2015.12.013 | NON-PROTEIN TARGET | 2 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | ADMET | 1 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | Providencia rettgeri | 1 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | Bacillus cereus | 1 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | Escherichia coli | 1 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | Pseudomonas aeruginosa | 1 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | Salmonella typhi | 1 |
| 22683240 | 10.1016/j.ejmech.2012.05.020 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine