Compound Detail
CHEMBL3763231
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O=[N+]([O-])c1ccc(-c2csc(N/N=C\c3ccc(O)c([N+](=O)[O-])c3)n2)cc1
Basic Information
| ChEMBL ID | CHEMBL3763231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJOKPAISYZXDCS-IUXPMGMMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
3.78
ALogP
9
HBA
2
HBD
143.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of Mycobacterium tuberculosis leucyl-tRNA synthetase assessed as redu... | 26822568 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26822568 | 10.1016/j.bmc.2016.01.028 | Mycobacterium tuberculosis | 3 |
| 26822568 | 10.1016/j.bmc.2016.01.028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine