Compound Detail
CHEMBL6261
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CC1(C)[C@H](C(=O)O)N2C(=O)[C@@H](Cc3cn(CC4CCCN4)nn3)[C@H]2S1(=O)=O
Basic Information
| ChEMBL ID | CHEMBL6261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANCXGKPUGCZNAI-OOPHUOBASA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
-0.98
ALogP
8
HBA
2
HBD
134.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL2026 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| Beta-lactamase TEM CHEMBL2065 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL4840 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 5200.0 | nM | 5.28 | In vitro inhibitory concentration against AmpC enzyme | 11327608 |
| Beta-lactamase TEM | IC50 | = | 7900.0 | nM | 5.1 | In vitro inhibitory concentration against TEM-1 enzyme | 11327608 |
| Metallo-beta-lactamase type 2 | IC50 | = | 22000.0 | nM | 4.66 | In vitro inhibitory concentration against CCRA enzyme | 11327608 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11327608 | 10.1016/s0960-894x(01)00148-2 | Beta-lactamase TEM | 1 |
| 11327608 | 10.1016/s0960-894x(01)00148-2 | Metallo-beta-lactamase type 2 | 1 |
| 11327608 | 10.1016/s0960-894x(01)00148-2 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine