Compound Detail
CHEMBL300680
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Basic Information
| ChEMBL ID | CHEMBL300680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLYJKDKBQGPHLE-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
298.2
MW (Da)
2.55
ALogP
6
HBA
0
HBD
120.4
PSA (Ų)
0.48
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
EC50 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell CHEMBL614309 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Protein S100-A4 CHEMBL2362976 | EC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell | IC50 | = | 500.0 | nM | 6.3 | In vitro inhibition of human T-cell proliferation | 11356112 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 4100.0 | nM | 5.39 | In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... | 11356112 |
| Protein S100-A4 | EC50 | = | 18000.0 | nM | 4.75 | 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 |
Data from ChEMBL 36 via Core Engine