Compound Detail
CHEMBL185401
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Basic Information
| ChEMBL ID | CHEMBL185401 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBAWETQNNLKNNE-ZROIWOOFSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
3.93
ALogP
4
HBA
1
HBD
57.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.1 | 5.695 | 80.0 | 4 |
| Dual specificity protein phosphatase 22 CHEMBL3924 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 80.0 | nM | 7.1 | Inhibition of bacterial L1 expressed in Escherichia coli BL21(DE3) using cefazol... | 29670701 |
| Unchecked | IC50 | = | 3600.0 | nM | 5.44 | Inhibition of bacterial ImiS expressed in Escherichia coli BL21(DE3) using imipe... | 29670701 |
| Dual specificity protein phosphatase 22 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of JNK-stimulating phosphatase-1 (JSP-1) | 15961311 |
| Unchecked | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of bacterial VIM2 expressed in Escherichia coli BL21(DE3) using cefaz... | 29670701 |
| Unchecked | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of bacterial NDM1 expressed in Escherichia coli BL21(DE3) using cefaz... | 29670701 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29670701 | 10.1021/acsmedchemlett.7b00548 | Unchecked | 8 |
| 15961311 | 10.1016/j.bmcl.2005.05.034 | Dual specificity protein phosphatase 22 | 1 |
Data from ChEMBL 36 via Core Engine