Compound Detail
CHEMBL6018412
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NC[C@@H](O)CNS(=O)(=O)c1ccc(N2CC[C@@H](N)[C@H](F)C2)c(-c2nn[nH]n2)c1S(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL6018412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QEZZWJDJSWSFPL-OPRDCNLKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
-3.01
ALogP
11
HBA
6
HBD
236.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.77 | 9.08 | 0.2 | 2 |
| Beta-lactamase CHEMBL1293244 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 8.19 | 8.19 | 6.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.17 | nM | 9.77 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Beta-lactamase | IC50 | = | 3.37 | nM | 8.47 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 4.04 | nM | 8.39 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 6.51 | nM | 8.19 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine