Compound Detail
CHEMBL382311
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL382311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UILYPHAKDBTKQV-UFYCRDLUSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
-0.16
ALogP
6
HBA
4
HBD
164.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.87
Ki 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 6.87 | 6.87 | 135.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.72 | 6.67 | 190.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 135.0 | nM | 6.87 | Inhibitory concentration against T cell protein tyrosine phosphatase | 16220970 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 180.0 | nM | 6.75 | Inhibition constant against protein-tyrosine phosphatase 1B by PNPP enzyme assay | 16220970 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 190.0 | nM | 6.72 | Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme ... | 16220970 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 240.0 | nM | 6.62 | Inhibition of PTP1B by pNPP assay | 16789735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16220970 | 10.1021/jm0504555 | Tyrosine-protein phosphatase non-receptor type 1 | 3 |
| 16220970 | 10.1021/jm0504555 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 16789735 | 10.1021/jm0600904 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| - | 10.1007/s00044-012-0349-7 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine