Compound Detail
CHEMBL5995352
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COC1(CO)CCN(c2ccc(S(=O)(=O)N[C@H](C)CN)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5995352 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBOBSCGMRITHQL-LLVKDONJSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
504.6
MW (Da)
-1.88
ALogP
11
HBA
5
HBD
219.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
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 |
|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.19 | 8.915 | 0.7 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Metallo-beta-lactamase type 2 | IC50 | = | 0.17 | nM | 9.77 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Beta-lactamase | IC50 | = | 0.37 | nM | 9.43 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 0.65 | nM | 9.19 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 2.27 | nM | 8.64 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine