Compound Detail
CHEMBL171001
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CSC(SC)=C1C(C)=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL171001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAQAYGJXJSAEHK-PPHQSLTASA-M |
| Parent Compound | CHEMBL1205965 |
| Active Moiety | CHEMBL1205965 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
424.5
MW (Da)
2.32
ALogP
7
HBA
1
HBD
104.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase class C CHEMBL3499 | IC50 | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase class C | IC50 | = | 510.0 | nM | 6.29 | Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99 | 10853645 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10853645 | 10.1016/s0960-894x(00)00094-9 | Beta-lactamase | 2 |
| 10853645 | 10.1016/s0960-894x(00)00094-9 | Beta-lactamase class C | 1 |
Data from ChEMBL 36 via Core Engine