Compound Detail
CHEMBL4879265
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Basic Information
| ChEMBL ID | CHEMBL4879265 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLPNELPTKNRMMW-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
520.4
MW (Da)
4.18
ALogP
5
HBA
1
HBD
50.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 8.4 | 7.785 | 4.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Topoisomerase IV CHEMBL3038508 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.01 | 5.01 | 9780.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.73 | 4.73 | 18470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supe... | 34527181 |
| Unchecked | IC50 | = | 54.0 | nM | 7.27 | Inhibition of Escherichia coli topoisomerase 4 assessed as reduction in decatena... | 34527181 |
| DNA gyrase | IC50 | = | 67.0 | nM | 7.17 | Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoil... | 34527181 |
| Topoisomerase IV | IC50 | = | 90.0 | nM | 7.05 | Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in dec... | 34527181 |
| HepG2 | IC50 | = | 9780.0 | nM | 5.01 | Cytotoxicity against human HepG2 cells assessed as reduction in cell proliferati... | 34527181 |
| HUVEC | IC50 | = | 18470.0 | nM | 4.73 | Cytotoxicity against human HUVEC cells assessed as reduction in cell proliferati... | 34527181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34527181 | 10.1021/acsmedchemlett.1c00345 | Staphylococcus aureus | 3 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | Escherichia coli | 3 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | DNA gyrase | 2 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | No relevant target | 2 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | Topoisomerase IV | 1 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | Unchecked | 1 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | DNA topoisomerase 2-alpha | 1 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | Klebsiella pneumoniae | 1 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | Salmonella sp. | 1 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | Pseudomonas aeruginosa | 1 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | Streptococcus agalactiae | 1 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | Enterococcus faecalis | 1 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | HUVEC | 1 |
| 34527181 | 10.1021/acsmedchemlett.1c00345 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine