Compound Detail
CHEMBL2059376
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CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(=O)NC)c3)cnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL2059376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRPNJRAEKQHKFB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
2.94
ALogP
6
HBA
3
HBD
117.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL1921666 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | IC50 | = | 11.0 | nM | 7.96 | Inhibition of Staphylococcus aureus DNA gyrase B expressed in Escherichia coli B... | 22814212 |
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of Streptococcus pneumoniae DNA Topoisomerase 4 subunit ParE | 22814212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22814212 | 10.1016/j.bmcl.2012.05.128 | Staphylococcus aureus | 2 |
| 22814212 | 10.1016/j.bmcl.2012.05.128 | Unchecked | 1 |
| 22814212 | 10.1016/j.bmcl.2012.05.128 | DNA gyrase subunit B | 1 |
| 22814212 | 10.1016/j.bmcl.2012.05.128 | Streptococcus pneumoniae | 1 |
| 22814212 | 10.1016/j.bmcl.2012.05.128 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine