Compound Detail
CHEMBL269471
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@]1(/C=C/C#N)[C@H](C(=O)[O-])N2C(=O)[C@@H](CO)[C@H]2S1(=O)=O.[Na+]
Basic Information
| ChEMBL ID | CHEMBL269471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QXEYKECJAQHXEF-KLZLNBGNSA-M |
| Parent Compound | CHEMBL1206397 |
| Active Moiety | CHEMBL1206397 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
300.3
MW (Da)
-1.52
ALogP
6
HBA
2
HBD
135.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-lactamase TEM CHEMBL2065 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| Beta-lactamase CHEMBL2026 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-lactamase TEM | IC50 | = | 74.0 | nM | 7.13 | Inhibitory activity against TEM-1 (class A) beta-lactamase | 10230627 |
| Beta-lactamase | IC50 | = | 280.0 | nM | 6.55 | Inhibitory activity against AmpC (class C) beta-lactamase | 10230627 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10230627 | 10.1016/s0960-894x(99)00107-9 | Beta-lactamase TEM | 1 |
| 10230627 | 10.1016/s0960-894x(99)00107-9 | Beta-lactamase | 1 |
| 10230627 | 10.1016/s0960-894x(99)00107-9 | Escherichia coli | 1 |
| 10230627 | 10.1016/s0960-894x(99)00107-9 | Serratia marcescens | 1 |
Data from ChEMBL 36 via Core Engine