Compound Detail
CHEMBL3746902
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Basic Information
| ChEMBL ID | CHEMBL3746902 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXFROCWQLIFAOZ-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
5.53
ALogP
3
HBA
1
HBD
30.9
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Penicillin-binding protein 2 CHEMBL3825 | IC50 | 4.68 | 4.68 | 20700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.57 | 4.46 | 27000.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Penicillin-binding protein 2 | IC50 | = | 20700.0 | nM | 4.68 | Inhibition of Staphylococcus aureus PBP2 transglycosylase activity after 30 mins... | 26588190 |
| Unchecked | IC50 | = | 27000.0 | nM | 4.57 | Inhibition of Staphylococcus aureus mtgA after 30 mins by continous fluorescence... | 26588190 |
| Unchecked | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of transglycosylase activity of Escherichia coli PBP1b incubated for ... | 26588190 |
| Unchecked | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of Enterococcus hirae PBP2 transglycosylase activity after 30 mins by... | 26588190 |
| Unchecked | IC50 | = | 56000.0 | nM | 4.25 | Inhibition of Thermotoga maritima PBP1A transglycosylase activity after 30 mins ... | 26588190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26588190 | 10.1021/acs.jmedchem.5b01482 | Unchecked | 4 |
| 26588190 | 10.1021/acs.jmedchem.5b01482 | Staphylococcus aureus | 2 |
| 26588190 | 10.1021/acs.jmedchem.5b01482 | Enterococcus faecium | 1 |
| 26588190 | 10.1021/acs.jmedchem.5b01482 | Escherichia coli | 1 |
| 26588190 | 10.1021/acs.jmedchem.5b01482 | Penicillin-binding protein 2 | 1 |
| 26588190 | 10.1021/acs.jmedchem.5b01482 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine