Compound Detail
CHEMBL3775909
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O=C(Nc1ccc(NC2=[N+]([O-])CCN2)cc1)c1ccc(NC2=[N+]([O-])CCN2)cc1
Basic Information
| ChEMBL ID | CHEMBL3775909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISNKAQAIMDTMFK-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
0.70
ALogP
7
HBA
5
HBD
129.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 7.11 | 6.1333 | 77.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 77.0 | nM | 7.11 | Binding affinity to biotin labelled 5'-CGAATTCGTCTCCGAATTCG-3' hairpin dsDNA (un... | - |
| Unchecked | Kd | = | 273.0 | nM | 6.56 | Binding affinity to biotin labelled 5'-CATATATATCCCCATATATATG-3' hairpin dsDNA (... | - |
| Unchecked | Kd | = | 18500.0 | nM | 4.73 | Binding affinity to biotin labelled 5'-CGCGCGCGTTTTCGCGCGCG-3' hairpin dsDNA (un... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C5MD00292C | Unchecked | 10 |
Data from ChEMBL 36 via Core Engine