Compound Detail
CHEMBL331090
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Basic Information
| ChEMBL ID | CHEMBL331090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZGBEMBTQHROPS-ZDFSRXSCSA-M |
| Parent Compound | CHEMBL1206972 |
| Active Moiety | CHEMBL1206972 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
304.3
MW (Da)
0.21
ALogP
6
HBA
2
HBD
87.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| IMI-1 CHEMBL5219 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Metallo-beta-lactamase type 2 CHEMBL4840 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibitory activity against Class A (TEM-1) beta-Lactamases | 15214794 |
| Beta-lactamase | IC50 | = | 6.0 | nM | 8.22 | In vitro inhibitory activity against Class C (Amp-C) beta-Lactamases | 15214794 |
| IMI-1 | IC50 | = | 28.0 | nM | 7.55 | In vitro inhibitory activity against Class A (Imi-1) beta-Lactamases | 15214794 |
| Metallo-beta-lactamase type 2 | IC50 | = | 320.0 | nM | 6.5 | In vitro inhibitory activity against Class B (CCRA) beta-Lactamases | 15214794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214794 | 10.1021/jm049903j | Beta-lactamase TEM | 1 |
| 15214794 | 10.1021/jm049903j | IMI-1 | 1 |
| 15214794 | 10.1021/jm049903j | Metallo-beta-lactamase type 2 | 1 |
| 15214794 | 10.1021/jm049903j | Beta-lactamase | 1 |
Data from ChEMBL 36 via Core Engine