Compound Detail
CHEMBL472524
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Basic Information
| ChEMBL ID | CHEMBL472524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWSSMBHDMXPYIA-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
281.3
MW (Da)
2.77
ALogP
3
HBA
3
HBD
82.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.09
IC50 2 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.09 | 6.365 | 81.0 | 2 |
| DNA gyrase CHEMBL3038482 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.03 | 6.03 | 943.1 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 5.86 | 5.86 | 1387.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 81.0 | nM | 7.09 | Inhibition of Escherichia coli DNA gyrase | 18690678 |
| DNA gyrase | Ki | = | 130.0 | nM | 6.89 | Inhibition of Staphylococcus aureus DNA gyrase | 18690678 |
| Unchecked | IC50 | = | 943.1 | nM | 6.03 | Inhibition of wild type breakpoint cluster region-Abelson tyrosine kinase (unkno... | 23600806 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 1387.0 | nM | 5.86 | Inhibition of breakpoint cluster region-Abelson tyrosine kinase T315I mutant (un... | 23600806 |
| Unchecked | Ki | = | 2300.0 | nM | 5.64 | Inhibition of Escherichia coli topoisomerase 4 | 18690678 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18690678 | 10.1021/jm800318d | Staphylococcus aureus | 2 |
| 18690678 | 10.1021/jm800318d | Unchecked | 2 |
| 18690678 | 10.1021/jm800318d | Haemophilus influenzae | 1 |
| 18690678 | 10.1021/jm800318d | Streptococcus pneumoniae | 1 |
| 18690678 | 10.1021/jm800318d | DNA gyrase | 1 |
| 23600806 | 10.1021/jm301891t | Tyrosine-protein kinase ABL1 | 1 |
| 23600806 | 10.1021/jm301891t | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine