Compound Detail
CHEMBL211655
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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)c1nc2ccccc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL211655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLGIAAKQWIJBHK-GSDHBNRESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
2.60
ALogP
6
HBA
4
HBD
150.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.46 | 7.46 | 35.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of PTP1B by pNPP assay | 16789735 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 35.0 | nM | 7.46 | Inhibition of PTP1B by pNPP assay | 17097290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789735 | 10.1021/jm0600904 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 17097290 | 10.1016/j.bmcl.2006.10.079 | Caco-2 | 1 |
| 17097290 | 10.1016/j.bmcl.2006.10.079 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine