Compound Detail
CHEMBL2392065
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O=C1[C@@H]2C3C=CC(O3)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)N2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL2392065 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZACSBBVZJZQEF-STONLHKKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
0.91
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.05
Ki 1 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase YopH CHEMBL4404 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
| Tyrosine-protein phosphatase YopH CHEMBL4404 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase YopH | Ki | = | 4400.0 | nM | 5.36 | Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as... | 23639652 |
| Tyrosine-protein phosphatase YopH | IC50 | = | 9000.0 | nM | 5.05 | Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate a... | 23639652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23639652 | 10.1016/j.ejmech.2013.04.018 | Tyrosine-protein phosphatase YopH | 3 |
Data from ChEMBL 36 via Core Engine