Compound Detail
CHEMBL4793993
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C=C1C[C@]23C=C(SCCO)C(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)[C@@H]2C[C@H]1CC3
Basic Information
| ChEMBL ID | CHEMBL4793993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKBFQQDUEXXVIS-VBPSCBQFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
4.08
ALogP
7
HBA
5
HBD
144.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 6.65 | 6.65 | 223.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 223.2 | nM | 6.65 | Binding affinity to His6-tagged Escherichia coli FabF C163Q mutant expressed in ... | 33738071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33738071 | 10.1021/acsmedchemlett.0c00653 | Unchecked | 7 |
| 33738071 | 10.1021/acsmedchemlett.0c00653 | Staphylococcus aureus | 4 |
| 33738071 | 10.1021/acsmedchemlett.0c00653 | Enterococcus faecalis | 1 |
| 33738071 | 10.1021/acsmedchemlett.0c00653 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine