Compound Detail
CHEMBL2031559
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Basic Information
| ChEMBL ID | CHEMBL2031559 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQJFWUUNKXRFOL-UHFFFAOYSA-N |
4
Targets
9
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
373.3
MW (Da)
3.01
ALogP
5
HBA
3
HBD
112.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 9 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CTX-M-14 CHEMBL1287630 | Ki | 7.07 | 7.07 | 85.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.05 | 6.3225 | 89.0 | 4 |
| Beta-lactamase CTX-M-27 CHEMBL1667680 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| Class A carbapenemase KPC-2 CHEMBL5437 | Ki | 4.01 | 4.01 | 97300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.47 | mL.min-1.g-1 | Homo sapiens |
| CL | 17.38 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase CTX-M-14 | Ki | = | 85.0 | nM | 7.07 | Binding affinity to Escherichia coli CTX-M-14 assessed as inhibition constant us... | 35988449 |
| Unchecked | Ki | = | 89.0 | nM | 7.05 | Inhibition of beta-lactamase CTX-M using nitrocefin as substrate | 22296601 |
| Unchecked | Ki | = | 89.0 | nM | 7.05 | Binding affinity to Escherichia coli CTX-M-9 assessed as inhibition constant usi... | 35988449 |
| Unchecked | Ki | = | 250.0 | nM | 6.6 | Binding affinity to Escherichia coli CTX-M-15 assessed as inhibition constant us... | 35988449 |
| Beta-lactamase CTX-M-27 | Ki | = | 280.0 | nM | 6.55 | Binding affinity to Escherichia coli CTX-M-27 assessed as inhibition constant us... | 35988449 |
| Unchecked | Ki | = | 25800.0 | nM | 4.59 | Binding affinity to Escherichia coli SHV-2 assessed as inhibition constant using... | 35988449 |
| Class A carbapenemase KPC-2 | Ki | = | 97300.0 | nM | 4.01 | Binding affinity to Escherichia coli KPC-2 assessed as inhibition constant using... | 35988449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22296601 | 10.1021/jm2014138 | Escherichia coli | 6 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Unchecked | 4 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22296601 | 10.1021/jm2014138 | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Beta-lactamase CTX-M-14 | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Beta-lactamase CTX-M-27 | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Beta-lactamase TEM-1 | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Class A carbapenemase KPC-2 | 1 |
| 35988449 | 10.1016/j.ejmech.2022.114677 | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine