Compound Detail
CHEMBL2396723
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COc1ccc(CNC(=O)COc2ccc(-c3oc4cc(O)c(C(=O)O)cc4c3C#Cc3cccc(Cl)c3)cc2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL2396723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZPADSLQTACUIOL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
612.0
MW (Da)
6.27
ALogP
7
HBA
3
HBD
127.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 6.59 | 6.59 | 259.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 259.0 | nM | 6.59 | Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o... | 23713581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23713581 | 10.1021/jm400248c | Tyrosine-protein phosphatase non-receptor type 22 | 1 |
Data from ChEMBL 36 via Core Engine