Compound Detail
CHEMBL3964136
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O=C(Nc1ccc(N2CCOCC2)cn1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
Basic Information
| ChEMBL ID | CHEMBL3964136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYAOFRAEXXYSPX-OLZOCXBDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
427.4
MW (Da)
-0.14
ALogP
8
HBA
2
HBD
141.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL1641350 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Beta-lactamase CHEMBL1641358 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 5.0 | nM | 8.3 | Spectrophotometric Assay: Enzyme activities were measured in the presence of the... | - |
| Beta-lactamase | IC50 | = | 17.0 | nM | 7.77 | Spectrophotometric Assay: Enzyme activities were measured in the presence of the... | - |
Data from ChEMBL 36 via Core Engine