Compound Detail
CHEMBL5561531
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Nc1nc2cccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)c2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5561531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFPSHECGQIXYEL-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
10
PK Parameters
14
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
1.66
ALogP
7
HBA
4
HBD
169.3
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 10.0 | 9.14 | 0.1 | 6 |
| Metallo-beta-lactamase type 2 CHEMBL5465386 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4.1 | uM.hr | Rattus norvegicus |
| AUC | 4.34 | uM.hr | Canis lupus familiaris |
| CL | 9.6 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 9.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 10800.0 | nM | Rattus norvegicus |
| Cmax | 9000.0 | nM | Canis lupus familiaris |
| Fu | 0.065 | - | Rattus norvegicus |
| Fu | 0.26 | - | Canis lupus familiaris |
| MRT | 0.66 | hr | Rattus norvegicus |
| MRT | 1.72 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.1 | nM | 10.0 | Inhibition of GST tagged NDM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Metallo-beta-lactamase type 2 | IC50 | = | 0.142 | nM | 9.85 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 0.26 | nM | 9.59 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
| Unchecked | IC50 | = | 0.3 | nM | 9.52 | Inhibition of GST tagged VIM-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 1.3 | nM | 8.89 | Inhibition of GST tagged VIM-2 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 3.8 | nM | 8.42 | Inhibition of GST tagged IMP-1 (unknown origin) expressed in Escherichia coli BL... | 38387069 |
| Unchecked | IC50 | = | 3.8 | nM | 8.42 | Class B Enzyme Assay: The Class B enzyme activities were measured in the presenc... | - |
Literature References
Data from ChEMBL 36 via Core Engine