Compound Detail
CHEMBL473087
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O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CCC/C1=C\c1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL473087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBFHBKDCSZGUSP-UNZYHPAISA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
4.72
ALogP
5
HBA
0
HBD
103.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.56
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.56 | 4.56 | 27500.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.53 | 4.53 | 29360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 27500.0 | nM | 4.56 | Cytotoxicity against human U87MG cells after 48 hrs by resazurin assay | 25639862 |
| RAW264.7 | IC50 | = | 29360.0 | nM | 4.53 | Anti-inflammatory activity in Mus musculus (mouse) RAW264.7 cells assessed as in... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-013-0780-4 | Unchecked | 3 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Mycobacterium tuberculosis | 2 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Candida albicans | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Cryptococcus neoformans | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Aspergillus fumigatus | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Candida parapsilosis | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Escherichia coli | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Pseudomonas aeruginosa | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Staphylococcus aureus | 1 |
| 18952325 | 10.1016/j.ejmech.2008.09.026 | Klebsiella pneumoniae | 1 |
| - | 10.1007/s00044-010-9521-0 | NON-PROTEIN TARGET | 1 |
| - | 10.1007/s00044-010-9521-0 | RAW264.7 | 1 |
| 25639862 | 10.1021/jm501336h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine