Compound Detail
CHEMBL6058111
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NCC(O)C1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
Basic Information
| ChEMBL ID | CHEMBL6058111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVHINGYYDSCPNR-JTDNENJMSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
-3.35
ALogP
12
HBA
7
HBD
256.5
PSA (Ų)
0.16
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.72 | 9.045 | 0.2 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 8.87 | 8.87 | 1.3 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.19 | nM | 9.72 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 1.34 | nM | 8.87 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Beta-lactamase | IC50 | = | 2.49 | nM | 8.6 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 4.28 | nM | 8.37 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine