Compound Detail
CHEMBL2087633
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Basic Information
| ChEMBL ID | CHEMBL2087633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRUPSCWKTYPBRA-QMMMGPOBSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
222.3
MW (Da)
1.22
ALogP
4
HBA
2
HBD
75.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Ki 1 meas. best 5.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase II CHEMBL2079847 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Beta-lactamase II CHEMBL2079847 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
| Beta-lactamase CHEMBL1293244 | IC50 | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase II | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincub... | 22921080 |
| Beta-lactamase II | Ki | = | 5100.0 | nM | 5.29 | Inhibition of Bacillus anthracis MBL Bla2 using nitrocefin as substrate preincub... | 22921080 |
| Beta-lactamase | IC50 | = | 77000.0 | nM | 4.11 | Inhibition of recombinant Pseudomonas aeruginosa MBL IMP-1 using nitrocefin as s... | 22921080 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22921080 | 10.1016/j.bmcl.2012.08.012 | Beta-lactamase II | 2 |
| 22921080 | 10.1016/j.bmcl.2012.08.012 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine