Compound Detail
CHEMBL211171
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COc1ccc(S(=O)(=O)NC(Cc2ccc(C3CC(=O)NS3(=O)=O)cc2)c2nc3ccccc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL211171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJUBUUVBIMQGRE-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
2.72
ALogP
7
HBA
3
HBD
147.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.03 | 7.03 | 94.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 94.0 | nM | 7.03 | Inhibition of PTP1B by pNPP assay | 16789735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789735 | 10.1021/jm0600904 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine