Compound Detail
CHEMBL1432046
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O=C(Nc1ccc(Oc2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1)Nc1ccc([N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL1432046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXCFQNUEHPMLFI-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
528.5
MW (Da)
6.58
ALogP
7
HBA
4
HBD
177.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Myocilin CHEMBL4105967 | Kd | 6.19 | 6.19 | 650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Myocilin | Kd | = | 650.0 | nM | 6.19 | Binding affinity myocilin-OLF domain (unknown origin) by Sypro Orange dye-based ... | 28739043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28739043 | 10.1016/j.bmcl.2017.07.035 | Myocilin | 2 |
| - | 10.6019/CHEMBL4296182 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4296182 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4296182 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4296182 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4296182 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4296182 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4296182 | Cryptococcus neoformans | 1 |
Data from ChEMBL 36 via Core Engine