Compound Detail
CHEMBL6533
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C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL6533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBBWHSLAOSOQME-ZYEZBUCFSA-M |
| Parent Compound | CHEMBL1204632 |
| Active Moiety | CHEMBL1204632 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
330.3
MW (Da)
-2.30
ALogP
8
HBA
2
HBD
142.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 6.0 | nM | 8.22 | Inhibitory activity against TEM-1 (class A) beta-lactamase | 10230627 |
| Beta-lactamase | IC50 | = | 360.0 | nM | 6.44 | Inhibitory activity against AmpC (class C) beta-lactamase | 10230627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10230627 | 10.1016/s0960-894x(99)00107-9 | Escherichia coli | 2 |
| 10230627 | 10.1016/s0960-894x(99)00107-9 | Serratia marcescens | 2 |
| 10230627 | 10.1016/s0960-894x(99)00107-9 | Beta-lactamase TEM | 1 |
| 10230627 | 10.1016/s0960-894x(99)00107-9 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine