Compound Detail
CHEMBL520642
CEFTOBIPROLE 🧪 Phase II
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🧪 Phase II
Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1
Basic Information
| ChEMBL ID | CHEMBL520642 |
| Name | CEFTOBIPROLE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | VOAZJEPQLGBXGO-SDAWRPRTSA-N |
1
Targets
3
Activities
1
Assay Types
30
PK Parameters
20
Publications
9
Known Names
1
Indications
1
Mechanisms
Molecular Properties
534.6
MW (Da)
-1.44
ALogP
12
HBA
5
HBD
203.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Bacterial penicillin-binding protein inhibitor | INHIBITOR | Bacterial penicillin-binding protein | ✓ | ✓ |
Indications
Pneumonia
Activity Summary
IC50 3 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MecA CHEMBL6187 | IC50 | 5.72 | 5.45 | 1900.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 65300.0 | ng.hr.mL-1 | Oryctolagus cuniculus |
| AUC | 215000.0 | ng.hr.mL-1 | Oryctolagus cuniculus |
| AUC | 116000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 213000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 27800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 5850.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1840.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2570.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 15790.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 35250.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 97100.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 98000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 76000.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 34300.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 50600.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 76900.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 76900.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 36500.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 53200.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 68800.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 46000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 98700.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 25.2 | mg.hr/kg | Homo sapiens |
| CL | 0.009 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.01617 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.0105 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.01183 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.5 | mL.min-1.kg-1 | Homo sapiens |
| CL | 5.15 | L/hr | Homo sapiens |
| CL | 5.162 | L/hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MecA | IC50 | = | 1900.0 | nM | 5.72 | Binding affinity to Staphylococcus aureus ATCC 433000 PBP2a by Western blotting ... | 19289525 |
| MecA | IC50 | = | 3200.0 | nM | 5.5 | Inhibition of methicillin-resistant Staphylococcus aureus COL PBP2a by competiti... | 18505853 |
| MecA | IC50 | = | 7400.0 | nM | 5.13 | Binding affinity to Staphylococcus aureus ATCC 433000 PBP2a by Western blotting ... | 19289525 |
Literature References
Data from ChEMBL 36 via Core Engine