Compound Detail
CHEMBL60220
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C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])C2S1(=O)=O.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL60220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMULRAVETRVLTP-LAMHQZCLSA-L |
| Parent Compound | CHEMBL1205166 |
| Active Moiety | CHEMBL1205166 |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
326.3
MW (Da)
-1.11
ALogP
6
HBA
2
HBD
152.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL4114 | IC50 | 5.17 | 4.915 | 6760.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 6760.0 | nM | 5.17 | Inhibitory activity against serine Beta-lactamase derived from Staphylococcus au... | 10450969 |
| Beta-lactamase | IC50 | = | 21670.0 | nM | 4.66 | Inhibitory activity against serine Beta-lactamase TEM derived from Staphylococcu... | 10450969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10450969 | 10.1016/s0960-894x(99)00325-x | Beta-lactamase | 3 |
Data from ChEMBL 36 via Core Engine