Compound Detail
CHEMBL3235597
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Basic Information
| ChEMBL ID | CHEMBL3235597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRIXHRBPQYTEAO-QCPHZMBFSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
353.5
MW (Da)
3.95
ALogP
4
HBA
3
HBD
86.6
PSA (Ų)
0.19
QED
0
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.85
Kd 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-histidine kinase AgrC CHEMBL4726 | Kd | 5.7 | 5.7 | 2000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-histidine kinase AgrC | Kd | = | 2000.0 | nM | 5.7 | Binding affinity to AgrC in Staphylococcus aureus assessed as disruption of memb... | 24592914 |
| Unchecked | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of AIP-1-induced AgrC-I activation in Staphylococcus aureus RN6390B a... | 24592914 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24592914 | 10.1021/jm500215s | Staphylococcus aureus | 1 |
| 24592914 | 10.1021/jm500215s | Unchecked | 1 |
| 24592914 | 10.1021/jm500215s | Receptor-histidine kinase AgrC | 1 |
Data from ChEMBL 36 via Core Engine