Compound Detail
CHEMBL1946986
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Basic Information
| ChEMBL ID | CHEMBL1946986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRLCGJYDEHENOF-ZZXKWVIFSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
420.8
MW (Da)
6.24
ALogP
4
HBA
0
HBD
48.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.41
Ki 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase YopH CHEMBL4404 | Ki | 4.96 | 4.96 | 11100.0 | 1 |
| Tyrosine-protein phosphatase YopH CHEMBL4404 | IC50 | 4.41 | 4.41 | 38600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase YopH | Ki | = | 11100.0 | nM | 4.96 | Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as... | 23639652 |
| Tyrosine-protein phosphatase YopH | IC50 | = | 38600.0 | nM | 4.41 | 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 |
| 22136336 | 10.1021/jm2012062 | Low molecular weight protein-tyrosine phosphatase A | 2 |
| 22136336 | 10.1021/jm2012062 | Phosphotyrosine-protein phosphatase PTPB | 2 |
| 22136336 | 10.1021/jm2012062 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine