Compound Detail
CHEMBL1765366
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O=C1CS(=O)(=O)[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccc([N+](=O)[O-])cc32)N1c1ccc(F)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL1765366 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUHGGVZFLXRGCP-HSZRJFAPSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
517.4
MW (Da)
3.17
ALogP
6
HBA
0
HBD
117.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.5
Ki 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphotyrosine-protein phosphatase PTPB | Ki | = | 250.0 | nM | 6.6 | Inhibition of Mycobacterium tuberculosis ptpB | 21420867 |
| Phosphotyrosine-protein phosphatase PTPB | IC50 | = | 320.0 | nM | 6.5 | Inhibition of Mycobacterium tuberculosis ptpB | 21420867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21420867 | 10.1016/j.bmc.2011.02.047 | Phosphotyrosine-protein phosphatase PTPB | 2 |
Data from ChEMBL 36 via Core Engine