Compound Detail
CHEMBL50149
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Basic Information
| ChEMBL ID | CHEMBL50149 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJQSMTNUXDRCDQ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
253.2
MW (Da)
2.64
ALogP
4
HBA
0
HBD
77.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
EC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Protein S100-A4 CHEMBL2362976 | EC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 500.0 | nM | 6.3 | In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... | 11356112 |
| T-cell | IC50 | = | 1300.0 | nM | 5.89 | In vitro inhibition of human T-cell proliferation | 11356112 |
| Protein S100-A4 | EC50 | = | 2500.0 | nM | 5.6 | Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myo... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11356112 | 10.1021/jm000447i | T-cell | 2 |
| 11356112 | 10.1021/jm000447i | Receptor-type tyrosine-protein phosphatase C | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine