Compound Detail
CHEMBL2158214
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O=C(O)c1ccc(COc2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2158214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIIDDEGLOFHNMW-HLSVHVALSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
6.47
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 550.0 | nM | 6.26 | Inhibition of human PTP1B | 21988196 |
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 5800.0 | nM | 5.24 | Inhibition of human LMW-PTPase isoform 1 | 21988196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21988196 | 10.1021/jm200607g | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 21988196 | 10.1021/jm200607g | Low molecular weight phosphotyrosine protein phosphatase | 1 |
Data from ChEMBL 36 via Core Engine