Compound Detail
CHEMBL3586478
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Basic Information
| ChEMBL ID | CHEMBL3586478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NZHCYWWTEYUPNE-JTQLQIEISA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
347.5
MW (Da)
1.87
ALogP
6
HBA
2
HBD
83.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Ki 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase L1 CHEMBL3326 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Beta-lactamase L1 CHEMBL3326 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase L1 | IC50 | = | 18.0 | nM | 7.75 | Inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escherichia coli ... | 26101570 |
| Beta-lactamase L1 | Ki | = | 110.0 | nM | 6.96 | Mixed-type inhibition of Stenotrophomonas maltophilia L1 overexpressed in Escher... | 26101570 |
| Unchecked | IC50 | = | 13300.0 | nM | 4.88 | Inhibition of Aeromonas veronii bv. sobria ImiS overexpressed in Escherichia col... | 26101570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26101570 | 10.1021/acsmedchemlett.5b00098 | Beta-lactamase L1 | 4 |
| 26101570 | 10.1021/acsmedchemlett.5b00098 | Unchecked | 3 |
| 26101570 | 10.1021/acsmedchemlett.5b00098 | Metallo-beta-lactamase type 2 | 2 |
| 26101570 | 10.1021/acsmedchemlett.5b00098 | Escherichia coli | 2 |
Data from ChEMBL 36 via Core Engine