Compound Detail
CHEMBL4448131
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O=C1COc2ccc(N3C[C@H](CCCN[C@@H]4Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)nc2N1
Basic Information
| ChEMBL ID | CHEMBL4448131 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIYAXUINNMNECB-GOEBONIOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
2.32
ALogP
8
HBA
2
HBD
114.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| DNA gyrase CHEMBL2094139 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Topoisomerase IV CHEMBL3038508 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 8.0 | nM | 8.1 | Inhibition of Staphylococcus aureus DNA gyrase | 31276392 |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Escherichia coli DNA topoisomerase 4 | 31276392 |
| DNA gyrase | IC50 | = | 125.0 | nM | 6.9 | Inhibition of Escherichia coli DNA gyrase | 31276392 |
| Topoisomerase IV | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Staphylococcus aureus DNA topoisomerase 4 | 31276392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31276392 | 10.1021/acs.jmedchem.9b00394 | DNA gyrase | 2 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Unchecked | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Topoisomerase IV | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Staphylococcus aureus | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine