Compound Detail
CHEMBL3144419
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N=C(N)NCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3144419 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEFCDHBHHURBTL-IIZANFQQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
920.0
MW (Da)
-1.38
ALogP
12
HBA
13
HBD
406.6
PSA (Ų)
0.02
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| T-cell CHEMBL614309 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 900.0 | nM | 6.05 | In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... | 11356112 |
| T-cell | IC50 | = | 20000.0 | nM | 4.7 | In vitro inhibition of human T-cell proliferation | 11356112 |
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