Compound Detail
CHEMBL1923440
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Cc1[nH]c(C(=O)N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2F)c(Cl)c1Cl
Basic Information
| ChEMBL ID | CHEMBL1923440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGDGHNSKANYMHF-JGVFFNPUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
421.3
MW (Da)
3.13
ALogP
5
HBA
3
HBD
98.3
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase subunit B CHEMBL1921666 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Toxin ParE CHEMBL3313836 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase subunit B | IC50 | = | 4.0 | nM | 8.4 | Inhibition of ATPase activity of recombinant Staphylococcus aureus DNA gyrase B ... | 22041057 |
| Toxin ParE | IC50 | = | 160.0 | nM | 6.8 | Inhibition of ATPase activity of Escherichia coli ParE | 24959892 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22041057 | 10.1016/j.bmcl.2011.10.010 | Streptococcus pneumoniae | 4 |
| 22041057 | 10.1016/j.bmcl.2011.10.010 | Staphylococcus aureus | 2 |
| 22041057 | 10.1016/j.bmcl.2011.10.010 | Escherichia coli | 2 |
| 24959892 | 10.1021/jm500462x | Escherichia coli | 2 |
| 24959892 | 10.1021/jm500462x | Staphylococcus aureus | 2 |
| 22041057 | 10.1016/j.bmcl.2011.10.010 | DNA gyrase subunit B | 1 |
| 22041057 | 10.1016/j.bmcl.2011.10.010 | Moraxella catarrhalis | 1 |
| 22041057 | 10.1016/j.bmcl.2011.10.010 | Enterococcus faecium | 1 |
| 22041057 | 10.1016/j.bmcl.2011.10.010 | Haemophilus influenzae | 1 |
| 24959892 | 10.1021/jm500462x | DNA gyrase subunit B | 1 |
| 24959892 | 10.1021/jm500462x | Toxin ParE | 1 |
| 24959892 | 10.1021/jm500462x | Streptococcus pneumoniae | 1 |
| 24959892 | 10.1021/jm500462x | Streptococcus pyogenes | 1 |
| 24959892 | 10.1021/jm500462x | Haemophilus influenzae | 1 |
| 24959892 | 10.1021/jm500462x | Moraxella catarrhalis | 1 |
Data from ChEMBL 36 via Core Engine