Compound Detail
CHEMBL5618879
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O=C(C1=C(O)C(=O)N(c2nnc(SCc3ccccc3Cl)s2)C1c1ccccc1O)c1cc2ccccc2o1
Basic Information
| ChEMBL ID | CHEMBL5618879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTRNSKJQIVSFJT-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
576.1
MW (Da)
6.72
ALogP
9
HBA
2
HBD
116.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.71
Kd 1 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sensor protein kinase WalK CHEMBL4295968 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.36 | 4.36 | 44100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sensor protein kinase WalK | IC50 | = | 19500.0 | nM | 4.71 | Inhibition of Staphylococcus aureus YycG expressed in Escherichia coli preincuba... | 39208742 |
| Unchecked | Kd | = | 44100.0 | nM | 4.36 | Binding affinity to biotin-labeled cardiolipin (unknown origin) by biolayer inte... | 39208742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39208742 | 10.1016/j.ejmech.2024.116770 | Staphylococcus aureus | 38 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Staphylococcus epidermidis | 21 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Unchecked | 14 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | ADMET | 7 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Enterococcus faecalis | 4 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Enterococcus faecium | 4 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | LX-2 | 1 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Erythrocyte | 1 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Pseudomonas aeruginosa | 1 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Klebsiella pneumoniae | 1 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Acinetobacter baumannii | 1 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Escherichia coli | 1 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Sensor protein kinase WalK | 1 |
| 39208742 | 10.1016/j.ejmech.2024.116770 | Cell membrane | 1 |
Data from ChEMBL 36 via Core Engine