Compound Detail
CHEMBL4787821
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COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc5c(n4)NC(=O)CO5)CO3)c2c1
Basic Information
| ChEMBL ID | CHEMBL4787821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHKHNRMHOSCRKO-VVONHTQRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
2.07
ALogP
8
HBA
2
HBD
120.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Topoisomerase IV CHEMBL3038508 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 40.0 | nM | 7.4 | Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate... | 33335666 |
| Topoisomerase IV | IC50 | = | 190.0 | nM | 6.72 | Inhibition of Staphylococcus aureus topoisomerase-4 assessed as reduction in dec... | 33335666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33335666 | 10.1021/acsmedchemlett.0c00428 | Staphylococcus aureus | 4 |
| 33335666 | 10.1021/acsmedchemlett.0c00428 | DNA gyrase | 1 |
| 33335666 | 10.1021/acsmedchemlett.0c00428 | K562 | 1 |
| 33335666 | 10.1021/acsmedchemlett.0c00428 | Topoisomerase IV | 1 |
| 33335666 | 10.1021/acsmedchemlett.0c00428 | Unchecked | 1 |
| 33335666 | 10.1021/acsmedchemlett.0c00428 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine