Compound Detail
CHEMBL335513
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CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL335513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHHWEUDPXJDZGT-SFHVURJKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
2.50
ALogP
9
HBA
2
HBD
137.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Escherichia coli CHEMBL354 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Escherichia coli | IC50 | = | 2800.0 | nM | 5.55 | In vitro inhibitory activity against protein synthesis was determined by transcr... | 14623007 |
| Unchecked | IC50 | = | 10000.0 | nM | 5.0 | Inhibitory activity against Escherichia coli Topoisomerase IV in relaxation assa... | 14623007 |
| DNA gyrase | IC50 | = | 50000.0 | nM | 4.3 | Inhibitory activity against DNA gyrase enzyme was determined by supercoiling ass... | 14623007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14623007 | 10.1016/j.bmcl.2003.07.028 | Staphylococcus aureus | 3 |
| 14623007 | 10.1016/j.bmcl.2003.07.028 | Escherichia coli | 3 |
| 14623007 | 10.1016/j.bmcl.2003.07.028 | Enterococcus faecalis | 1 |
| 14623007 | 10.1016/j.bmcl.2003.07.028 | Enterococcus faecium | 1 |
| 14623007 | 10.1016/j.bmcl.2003.07.028 | Haemophilus influenzae | 1 |
| 14623007 | 10.1016/j.bmcl.2003.07.028 | DNA gyrase | 1 |
| 14623007 | 10.1016/j.bmcl.2003.07.028 | Unchecked | 1 |
| 30193220 | 10.1016/j.ejmech.2018.08.095 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine