Compound Detail
CHEMBL5825947
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C[C@H](CN)NS(=O)(=O)c1ccc(N2CCC(CCN)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL5825947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJDJBTVGPINQTN-LLVKDONJSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
-1.30
ALogP
10
HBA
5
HBD
216.1
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.4 | 9.775 | 0.0 | 2 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.04 | nM | 10.4 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.33 | nM | 9.48 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Beta-lactamase | IC50 | = | 0.6 | nM | 9.22 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
| Unchecked | IC50 | = | 0.71 | nM | 9.15 | Enzyme Activity: Determination of IC50 : The Class B enzyme activities were meas... | - |
Data from ChEMBL 36 via Core Engine