Compound Detail
CHEMBL1795567
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Basic Information
| ChEMBL ID | CHEMBL1795567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMZACNGXOXJZRR-XMHGGMMESA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
397.3
MW (Da)
2.45
ALogP
7
HBA
2
HBD
121.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase CHEMBL5031 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Beta-lactamase CHEMBL2725 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Beta-lactamase CHEMBL1075159 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Beta-lactamase SHV-5 CHEMBL1075174 | IC50 | 4.66 | 4.66 | 22000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 43.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.54 | hr | Mus musculus |
| Vd | 1.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase | IC50 | = | 7.5 | nM | 8.12 | Inhibition of Pseudomonas aeruginosa beta lactamase AmpC | 21664132 |
| Beta-lactamase | IC50 | = | 32.0 | nM | 7.5 | Inhibition of Enterobacter cloacae beta lactamase P99 | 21664132 |
| Beta-lactamase | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of Acinetobacter baumannii beta lactamase OXA-40 | 21664132 |
| Beta-lactamase SHV-5 | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of Klebsiella pneumoniae beta lactamase SHV-5 | 21664132 |
| Unchecked | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of Pseudomonas aeruginosa beta lactamase TEM-1 | 21664132 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21664132 | 10.1016/j.bmcl.2011.04.122 | Mus musculus | 4 |
| 21664132 | 10.1016/j.bmcl.2011.04.122 | Beta-lactamase | 3 |
| 21664132 | 10.1016/j.bmcl.2011.04.122 | Pseudomonas aeruginosa | 3 |
| 21664132 | 10.1016/j.bmcl.2011.04.122 | Acinetobacter baumannii | 2 |
| 21664132 | 10.1016/j.bmcl.2011.04.122 | Unchecked | 1 |
| 21664132 | 10.1016/j.bmcl.2011.04.122 | Beta-lactamase SHV-5 | 1 |
Data from ChEMBL 36 via Core Engine