Compound Detail
CHEMBL2146957
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Basic Information
| ChEMBL ID | CHEMBL2146957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XISNPTZRKCCEDL-UCQKPKSFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.0
MW (Da)
6.26
ALogP
6
HBA
1
HBD
56.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PTPsigma-(Brain) CHEMBL2146342 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Dual specificity protein phosphatase 4 CHEMBL2146343 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Protein tyrosine phosphatase type IVA 3 CHEMBL4162 | IC50 | 4.56 | 4.56 | 27600.0 | 1 |
| Protein tyrosine phosphatase type IVA 1 CHEMBL1075169 | IC50 | 4.43 | 4.43 | 37200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PTPsigma-(Brain) | IC50 | = | 600.0 | nM | 6.22 | Inhibition of His-tagged PTPsigma catalytic domain amino acid 1369 to 1948 using... | 22989533 |
| Dual specificity protein phosphatase 4 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of MKP2 | 22989533 |
| Protein tyrosine phosphatase type IVA 3 | IC50 | = | 27600.0 | nM | 4.56 | Inhibition of PRL3 | 22989533 |
| Protein tyrosine phosphatase type IVA 1 | IC50 | = | 37200.0 | nM | 4.43 | Inhibition of PRL1 | 22989533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22989533 | 10.1016/j.bmcl.2012.08.081 | PTPsigma-(Brain) | 2 |
| 22989533 | 10.1016/j.bmcl.2012.08.081 | Dual specificity protein phosphatase 4 | 1 |
| 22989533 | 10.1016/j.bmcl.2012.08.081 | Protein tyrosine phosphatase type IVA 1 | 1 |
| 22989533 | 10.1016/j.bmcl.2012.08.081 | Protein tyrosine phosphatase type IVA 3 | 1 |
Data from ChEMBL 36 via Core Engine