Compound Detail
CHEMBL4286232
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CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CC3CCCC(C2)N3)cn1
Basic Information
| ChEMBL ID | CHEMBL4286232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JETKTBLDFMGAOL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
568.6
MW (Da)
5.31
ALogP
8
HBA
3
HBD
108.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL1826 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| DNA topoisomerase 4 subunit B CHEMBL3329081 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | IC50 | = | 14.0 | nM | 7.85 | Inhibition of Escherichia coli GyrB (1 to 220 residues) expressed in Escherichia... | 30125722 |
| DNA topoisomerase 4 subunit B | IC50 | = | 25.0 | nM | 7.6 | Inhibition of Escherichia coli ParE | 30125722 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30125722 | 10.1016/j.ejmech.2018.08.025 | Escherichia coli | 2 |
| 30125722 | 10.1016/j.ejmech.2018.08.025 | Pseudomonas aeruginosa | 2 |
| 30125722 | 10.1016/j.ejmech.2018.08.025 | DNA topoisomerase 4 subunit B | 1 |
| 30125722 | 10.1016/j.ejmech.2018.08.025 | DNA gyrase subunit B | 1 |
| 30125722 | 10.1016/j.ejmech.2018.08.025 | No relevant target | 1 |
| 30125722 | 10.1016/j.ejmech.2018.08.025 | A549 | 1 |
Data from ChEMBL 36 via Core Engine