Compound Detail
CHEMBL1806504
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CC(=O)N(/N=N/c1ccc([N+](=O)[O-])cc1Br)c1ccc([N+](=O)[O-])cc1Br
Basic Information
| ChEMBL ID | CHEMBL1806504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUXPQDFTDWDRSM-ISLYRVAYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
487.1
MW (Da)
5.08
ALogP
7
HBA
0
HBD
131.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.97 | 5.97 | 1070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 60.0 | nM | 7.22 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 6 days... | 24631899 |
| HeLa | IC50 | = | 550.0 | nM | 6.26 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 21550697 |
| ADMET | IC50 | = | 1070.0 | nM | 5.97 | Cytotoxicity against mouse J774A1 cells after 24 hrs by neutral red dye uptake a... | 24631899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24631899 | 10.1016/j.ejmech.2014.02.065 | Mycobacterium tuberculosis | 4 |
| 24631899 | 10.1016/j.ejmech.2014.02.065 | Salmonella typhimurium | 4 |
| 21550697 | 10.1016/j.ejmech.2011.04.024 | HeLa | 1 |
| 24631899 | 10.1016/j.ejmech.2014.02.065 | ADMET | 1 |
| 24631899 | 10.1016/j.ejmech.2014.02.065 | Unchecked | 1 |
| 24631899 | 10.1016/j.ejmech.2014.02.065 | Mycobacterium tuberculosis variant bovis | 1 |
| 24631899 | 10.1016/j.ejmech.2014.02.065 | Mycobacterium avium subsp. paratuberculosis | 1 |
| 24631899 | 10.1016/j.ejmech.2014.02.065 | NON-PROTEIN TARGET | 1 |
| 24631899 | 10.1016/j.ejmech.2014.02.065 | Mycobacterium ulcerans | 1 |
Data from ChEMBL 36 via Core Engine