Compound Detail
CHEMBL131858
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CC(=O)NC[C@H]1CN(c2ccc(OC3CCN(c4nc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL131858 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVTSWAGYIBKKFO-IBGZPJMESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
597.6
MW (Da)
3.22
ALogP
9
HBA
2
HBD
143.3
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 5.28 | 5.28 | 5200.0 | 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 |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Inhibitory activity against Escherichia coli Topoisomerase IV in relaxation assa... | 14623007 |
| Escherichia coli | IC50 | = | 5200.0 | nM | 5.28 | In vitro inhibitory activity against protein synthesis was determined by transcr... | 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 |
Data from ChEMBL 36 via Core Engine