Compound Detail
CHEMBL53624
RO 25-6833 Enter ChEMBL ID:
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Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN(CC(F)(F)F)C4=O)CS[C@H]23)cs1
Basic Information
| ChEMBL ID | CHEMBL53624 |
| Name | RO 25-6833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOAJGZYUGGBORE-SUVYSZLLSA-N |
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
13
Publications
1
Known Names
Molecular Properties
546.5
MW (Da)
0.36
ALogP
10
HBA
4
HBD
178.5
PSA (Ų)
0.13
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus pneumoniae CHEMBL347 | IC50 | 6.52 | 6.34 | 300.0 | 3 |
| Enterococcus durans CHEMBL612292 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Staphylococcus epidermidis CHEMBL353 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| Escherichia coli CHEMBL354 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.38 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.78 | mL.min-1.kg-1 | Macaca |
| CL | 0.95 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.7 | mL.min-1.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus pneumoniae | IC50 | = | 300.0 | nM | 6.52 | Inhibitory concentration against purified PBP2x from Streptococcus pneumoniae | 8627610 |
| Streptococcus pneumoniae | IC50 | = | 360.0 | nM | 6.44 | Inhibitory concentration against purified cephalosporin-resistant PBP2x.505 from... | 8627610 |
| Streptococcus pneumoniae | IC50 | = | 870.0 | nM | 6.06 | Inhibitory concentration against purified cephalosporin-resistant PBP2x.604 from... | 8627610 |
| Enterococcus durans | IC50 | = | 8000.0 | nM | 5.1 | Inhibitory concentration against purified beta-Lactam resistant PBP5 from Entero... | 8627610 |
| Staphylococcus epidermidis | IC50 | = | 25000.0 | nM | 4.6 | Inhibitory concentration against purified beta-Lactam-resistant PBP2 from Staphy... | 8627610 |
| Escherichia coli | IC50 | = | 30000.0 | nM | 4.52 | Inhibitory concentration against purified penicillin-binding protein(PBP) 1bgamm... | 8627610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15920768 | 10.1002/jps.20373 | ADMET | 8 |
| 8627610 | 10.1021/jm950886v | Streptococcus pneumoniae | 5 |
| 8627610 | 10.1021/jm950886v | Staphylococcus aureus | 2 |
| 8627610 | 10.1021/jm950886v | Escherichia coli | 2 |
| 8627610 | 10.1021/jm950886v | Beta-lactamase | 2 |
| 8627610 | 10.1021/jm950886v | Beta-lactamase TEM | 2 |
| 8627610 | 10.1021/jm950886v | Beta-lactamase SHV-1 | 2 |
| 8627610 | 10.1021/jm950886v | Enterococcus faecalis | 1 |
| 8627610 | 10.1021/jm950886v | Enterobacter cloacae | 1 |
| 8627610 | 10.1021/jm950886v | Citrobacter freundii | 1 |
| 8627610 | 10.1021/jm950886v | Pseudomonas aeruginosa | 1 |
| 8627610 | 10.1021/jm950886v | Staphylococcus epidermidis | 1 |
| 8627610 | 10.1021/jm950886v | Enterococcus durans | 1 |
Data from ChEMBL 36 via Core Engine