Compound Detail
CHEMBL4531538
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1CNc2nc(CNC34CCC(CCc5c(Cl)cnc6ccc(=O)n(CCO)c56)(CC3)OC4)ccc2O1
Basic Information
| ChEMBL ID | CHEMBL4531538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEUBWAWYTMZOPY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.0
MW (Da)
2.57
ALogP
10
HBA
3
HBD
127.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| DNA gyrase CHEMBL3038482 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 140.0 | nM | 6.85 | Inhibition of Escherichia coli DNA gyrase | 31276392 |
| Unchecked | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Escherichia coli DNA topoisomerase 4 | 31276392 |
| DNA gyrase | IC50 | = | 830.0 | nM | 6.08 | Inhibition of Staphylococcus aureus DNA gyrase | 31276392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Escherichia coli | 2 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | DNA gyrase | 2 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Unchecked | 1 |
| 31276392 | 10.1021/acs.jmedchem.9b00394 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine