Compound Detail
CHEMBL5904296
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NCCOC1CCN(c2ccc(S(=O)(=O)NC[C@H](O)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5904296 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GBXSMJUGEZUBQI-LLVKDONJSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
519.6
MW (Da)
-2.94
ALogP
12
HBA
6
HBD
245.5
PSA (Ų)
0.17
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.92 | 9.2 | 0.1 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.12 | nM | 9.92 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.96 | nM | 9.02 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Beta-lactamase | IC50 | = | 1.69 | nM | 8.77 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 3.32 | nM | 8.48 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine