Compound Detail
CHEMBL4862951
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
Basic Information
| ChEMBL ID | CHEMBL4862951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEOSXWIEPVUVCZ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
491.4
MW (Da)
4.48
ALogP
5
HBA
1
HBD
50.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL3038482 | IC50 | 8.05 | 7.27 | 9.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
| Topoisomerase IV CHEMBL3038508 | IC50 | 5.91 | 5.91 | 1238.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.91 | 4.91 | 12190.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.54 | 4.54 | 29020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 9.0 | nM | 8.05 | Inhibition of Staphylococcus aureus DNA gyrase assessed as reduction in DNA supe... | 34527181 |
| Unchecked | IC50 | = | 156.0 | nM | 6.81 | Inhibition of Escherichia coli topoisomerase 4 assessed as reduction in decatena... | 34527181 |
| DNA gyrase | IC50 | = | 326.0 | nM | 6.49 | Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoil... | 34527181 |
| Topoisomerase IV | IC50 | = | 1238.0 | nM | 5.91 | Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in dec... | 34527181 |
| HepG2 | IC50 | = | 12190.0 | nM | 4.91 | Cytotoxicity against human HepG2 cells assessed as reduction in cell proliferati... | 34527181 |
| HUVEC | IC50 | = | 29020.0 | nM | 4.54 | 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