Compound Detail
CHEMBL51776
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COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cc(NC(=O)CCC(=O)OC)ccc1-2
Basic Information
| ChEMBL ID | CHEMBL51776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKNYSTDFDJPKOW-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
2.52
ALogP
8
HBA
2
HBD
144.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 6.52 | 6.12 | 300.0 | 3 |
| T-cell CHEMBL614309 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 13 CHEMBL2976 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 300.0 | nM | 6.52 | Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 ... | 11356112 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 500.0 | nM | 6.3 | In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... | 11356112 |
| T-cell | IC50 | = | 1100.0 | nM | 5.96 | In vitro inhibition of human T-cell proliferation | 11356112 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 2900.0 | nM | 5.54 | Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10 ... | 11356112 |
| Procathepsin L | IC50 | = | 5400.0 | nM | 5.27 | Inhibitory concentration against Cathepsin L | 11356112 |
| Tyrosine-protein phosphatase non-receptor type 13 | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory concentration against FAP-1 pNPP | 11356112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11356112 | 10.1021/jm000447i | Receptor-type tyrosine-protein phosphatase C | 3 |
| 11356112 | 10.1021/jm000447i | T-cell | 2 |
| 11356112 | 10.1021/jm000447i | Tyrosine-protein phosphatase non-receptor type 13 | 2 |
| 11356112 | 10.1021/jm000447i | Cathepsin B | 1 |
| 11356112 | 10.1021/jm000447i | Procathepsin L | 1 |
| 11356112 | 10.1021/jm000447i | Cathepsin S | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine