Compound Detail
CHEMBL3427126
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CCCCCCCCCCCCCCCC(=O)C1=C(O)C(COC(=O)c2ccc(C(=O)c3ccccc3)cc2)OC1=O
Basic Information
| ChEMBL ID | CHEMBL3427126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILUYPGUSRNYQOT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
7.86
ALogP
7
HBA
1
HBD
107.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 5.23 | 5.23 | 5900.0 | 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 | = | 300.0 | nM | 6.52 | Inhibition of 6-His-N-terminal tagged human PTP1B expressed in Escherichia coli ... | 25938987 |
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of full length 6-His-N-terminal tagged human LMW-PTP expressed in Esc... | 25938987 |
| M-phase inducer phosphatase 2 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of 6-His-N-terminal tagged human CDC-25B isoform 3 catalytic domain e... | 25938987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25938987 | 10.1016/j.ejmech.2015.04.036 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 25938987 | 10.1016/j.ejmech.2015.04.036 | M-phase inducer phosphatase 2 | 1 |
| 25938987 | 10.1016/j.ejmech.2015.04.036 | Low molecular weight phosphotyrosine protein phosphatase | 1 |
Data from ChEMBL 36 via Core Engine