Compound Detail
CHEMBL1206880
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C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCO[C@@H]3CN)[C@H](C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL1206880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTXPDRHSGPNWKA-VRGHXPGPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
-0.01
ALogP
6
HBA
3
HBD
113.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 35.0 | nM | 7.46 | Inhibitory activity against TEM-1 (class A) beta-lactamase | 10230626 |
| Beta-lactamase | IC50 | = | 180.0 | nM | 6.75 | Inhibitory activity against AmpC (class C) beta-lactamase | 10230626 |
Literature References
Data from ChEMBL 36 via Core Engine