Compound Detail
CHEMBL3237105
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O=[N+]([O-])c1ccc(/N=N/Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3237105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNYQWKBESHNHDM-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
423.2
MW (Da)
5.65
ALogP
6
HBA
1
HBD
123.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.16 | 5.16 | 6870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 570.0 | nM | 6.24 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 6 days... | 24631899 |
| ADMET | IC50 | = | 6870.0 | nM | 5.16 | 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 |
| 24631899 | 10.1016/j.ejmech.2014.02.065 | ADMET | 2 |
| 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