Compound Detail
CHEMBL4867874
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Cc1[nH]c(C(=O)Nc2nc3c(OCCN4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4867874 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQRPZEZHHWRIGG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5028560 |
| Active Moiety | CHEMBL5028560 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
499.4
MW (Da)
3.90
ALogP
7
HBA
3
HBD
116.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.18 | 6.92 | 66.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 17.0 | nM | 7.77 | Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation ... | 33524686 |
| Unchecked | IC50 | = | 66.0 | nM | 7.18 | Inhibition of Staphylococcus aureus topoisomerase assessed as reduction in relax... | 33524686 |
| Unchecked | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Escherichia coli topoisomerase assessed as reduction in relaxation... | 33524686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33524686 | 10.1016/j.ejmech.2021.113200 | DNA gyrase | 2 |
| 33524686 | 10.1016/j.ejmech.2021.113200 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine