Compound Detail
CHEMBL517159
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Cc1c(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[n+]([O-])c2ccccc2[n+]1[O-]
Basic Information
| ChEMBL ID | CHEMBL517159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIXJMEVSKKITOB-MDZDMXLPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
351.3
MW (Da)
2.22
ALogP
5
HBA
0
HBD
114.1
PSA (Ų)
0.18
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 5.66 | 5.66 | 2180.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.8 | 4.8 | 15800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycobacterium tuberculosis | IC50 | = | 2180.0 | nM | 5.66 | Antitubercular activity against Mycobacterium tuberculosis H37Rv ATCC 27294 by m... | 20705367 |
| CCRF-CEM | IC50 | = | 15800.0 | nM | 4.8 | Growth inhibition of human CEM cells after 3 days | 19427790 |
| NON-PROTEIN TARGET | IC50 | = | 16300.0 | nM | 4.79 | Growth inhibition of human Molt4/C8 cells after 3 days | 19427790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19427790 | 10.1016/j.bmc.2009.04.021 | ADMET | 3 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | ATP-dependent translocase ABCB1 | 2 |
| 20705367 | 10.1016/j.ejmech.2010.07.030 | Mycobacterium tuberculosis | 2 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | NON-PROTEIN TARGET | 1 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | CCRF-CEM | 1 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | HL-60 | 1 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | HSC-2 | 1 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | HSC-3 | 1 |
| 19427790 | 10.1016/j.bmc.2009.04.021 | HSC-4 | 1 |
Data from ChEMBL 36 via Core Engine