Compound Detail
CHEMBL567828
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Basic Information
| ChEMBL ID | CHEMBL567828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSCKKJBGMZRABM-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.5
MW (Da)
2.17
ALogP
7
HBA
2
HBD
103.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.14
IC50 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | EC50 | 6.14 | 5.034 | 730.0 | 5 |
| Autotaxin CHEMBL3691 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | EC50 | = | 730.0 | nM | 6.14 | Potentiation of ciprofloxacin-induced antibacterial activity against methicillin... | 31307763 |
| Staphylococcus aureus | EC50 | = | 6900.0 | nM | 5.16 | Antibacterial activity against Staphylococcus aureus SH1000 incubated for 18 hrs... | 31307763 |
| Autotaxin | IC50 | = | 16100.0 | nM | 4.79 | Inhibition of human autotaxin isolated from MDA-MB-231 cells assessed as blockad... | 20041668 |
| Staphylococcus aureus | EC50 | = | 21000.0 | nM | 4.68 | Potentiation of mitomycin-c-induced antibacterial activity against methicillin r... | 31307763 |
| Staphylococcus aureus | EC50 | = | 24000.0 | nM | 4.62 | Potentiation of H2O2-induced antibacterial activity against methicillin resistan... | 31307763 |
| Staphylococcus aureus | EC50 | = | 27000.0 | nM | 4.57 | Antibacterial activity against methicillin resistant Staphylococcus aureus USA30... | 31307763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31307763 | 10.1016/j.bmc.2019.06.025 | Staphylococcus aureus | 6 |
| 20041668 | 10.1021/jm9012328 | Autotaxin | 2 |
| 20041668 | 10.1021/jm9012328 | Glycerophosphocholine cholinephosphodiesterase ENPP6 | 1 |
| 20041668 | 10.1021/jm9012328 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 7 | 1 |
| 31307763 | 10.1016/j.bmc.2019.06.025 | Escherichia coli | 1 |
| 31307763 | 10.1016/j.bmc.2019.06.025 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine