Compound Detail
CHEMBL57037
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O=[N+]([O-])c1cc(-c2n[nH]c(-c3ccc(Cl)c(Cl)c3)n2)c(O)c([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL57037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRQAMQGBTZBNHX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
396.1
MW (Da)
3.97
ALogP
7
HBA
2
HBD
148.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F) CHEMBL2111331 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F) | IC50 | = | 8000.0 | nM | 5.1 | Ability to inhibit autophosphorylation of KinA/Sp0F assay | 9873461 |
| Unchecked | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of NRII and/or NRI phosphorylation in Escherichia coli | 9873461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873461 | 10.1016/s0960-894x(98)00325-4 | Unchecked | 2 |
| 9873461 | 10.1016/s0960-894x(98)00325-4 | KinA/Spo0F (sporulation kinase A/sporulation initiation phosphotransferase F) | 1 |
| 9873461 | 10.1016/s0960-894x(98)00325-4 | Bacteria | 1 |
Data from ChEMBL 36 via Core Engine