Compound Detail
CHEMBL5555936
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NS(=O)(=O)c1c(CC2CCNCC2)ccc(-c2ccc(C3CCNCC3)cc2)c1-c1nn[nH]n1
Basic Information
| ChEMBL ID | CHEMBL5555936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHOHTNKBXFSQBC-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
11
PK Parameters
14
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
2.19
ALogP
7
HBA
4
HBD
138.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.46 | 7.71 | 3.4 | 6 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 8.34 | 8.34 | 4.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5.5 | uM.hr | Rattus norvegicus |
| AUC | 10.4 | uM.hr | Canis lupus familiaris |
| CL | 6.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 8600.0 | nM | Rattus norvegicus |
| Cmax | 15000.0 | nM | Canis lupus familiaris |
| Cmax | 459000.0 | nM | Rattus norvegicus |
| Fu | 0.8 | - | Rattus norvegicus |
| Fu | 0.84 | - | Canis lupus familiaris |
| MRT | 0.88 | hr | Rattus norvegicus |
| MRT | 3.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.44 | nM | 8.46 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Metallo-beta-lactamase type 2 | IC50 | = | 4.58 | nM | 8.34 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Inhibition of GST tagged VIM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 9.79 | nM | 8.01 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 11.0 | nM | 7.96 | Inhibition of GST tagged NDM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Inhibition of GST tagged IMP-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 1231.0 | nM | 5.91 | Inhibition of GST tagged VIM-2 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
Literature References
Data from ChEMBL 36 via Core Engine