Compound Detail
CHEMBL4515223
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Basic Information
| ChEMBL ID | CHEMBL4515223 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUWWJETXSDJJCU-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4594650 |
| Active Moiety | CHEMBL4594650 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
220.2
MW (Da)
-0.60
ALogP
4
HBA
1
HBD
87.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peptidoglycan D,D-transpeptidase MrdA CHEMBL1840 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peptidoglycan D,D-transpeptidase MrdA | IC50 | = | 570.0 | nM | 6.24 | Inhibition of bocillin-FL binding to Escherichia coli K12 NusA-fused/His6-tagged... | 30995398 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30995398 | 10.1021/acs.jmedchem.9b00338 | Peptidoglycan D,D-transpeptidase MrdA | 1 |
| 30995398 | 10.1021/acs.jmedchem.9b00338 | Penicillin-binding protein 1A | 1 |
| 30995398 | 10.1021/acs.jmedchem.9b00338 | Penicillin-binding protein 1B | 1 |
| 30995398 | 10.1021/acs.jmedchem.9b00338 | Unchecked | 1 |
| 30995398 | 10.1021/acs.jmedchem.9b00338 | Escherichia coli | 1 |
| 30995398 | 10.1021/acs.jmedchem.9b00338 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine