Compound Detail
CHEMBL5564168
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NS(=O)(=O)c1c(C[C@H]2CC[C@H](N)CC2)ccc(-c2ccc(C3CNC3)cc2)c1-c1nn[nH]n1
Basic Information
| ChEMBL ID | CHEMBL5564168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NEDGPOIKDLKKSZ-QUWSVYMGSA-N |
2
Targets
6
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
1.93
ALogP
7
HBA
4
HBD
152.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.0 | 8.206 | 1.0 | 5 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 8.36 | 8.36 | 4.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 83.7 | uM.hr | Rattus norvegicus |
| CL | 2.2 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 84300.0 | nM | Rattus norvegicus |
| Cmax | 9300.0 | nM | Canis lupus familiaris |
| Fu | 0.42 | - | Rattus norvegicus |
| MRT | 3.13 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of GST tagged VIM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 1.3 | nM | 8.89 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of GST tagged NDM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Metallo-beta-lactamase type 2 | IC50 | = | 4.34 | nM | 8.36 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 43.0 | nM | 7.37 | Inhibition of GST tagged IMP-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 42.6 | nM | 7.37 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38387069 | 10.1021/acs.jmedchem.3c01614 | ADMET | 13 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Unchecked | 3 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Pseudomonas aeruginosa | 3 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Escherichia coli | 1 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Serratia marcescens | 1 |
| 38387069 | 10.1021/acs.jmedchem.3c01614 | Klebsiella pneumoniae | 1 |
Data from ChEMBL 36 via Core Engine