Compound Detail
CHEMBL2057830
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Basic Information
| ChEMBL ID | CHEMBL2057830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKGLDYLQFIXPLH-CRKOOCFNSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
380.4
MW (Da)
2.47
ALogP
7
HBA
4
HBD
129.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| PTPsigma-(Brain) CHEMBL2146342 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Protein tyrosine phosphatase type IVA 3 CHEMBL4162 | IC50 | 4.48 | 4.48 | 33200.0 | 1 |
| Protein tyrosine phosphatase type IVA 1 CHEMBL1075169 | IC50 | 4.4 | 4.4 | 39800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 300.0 | nM | 6.52 | Inhibition of PI3Kalpha using [gamma32P]ATP by radiometric kinase assay | 22771009 |
| PTPsigma-(Brain) | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of His-tagged PTPsigma catalytic domain amino acid 1369 to 1948 using... | 22989533 |
| Dual specificity mitogen-activated protein kinase kinase 2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of MEK2 using [gamma32P]ATP by radiometric kinase assay | 22771009 |
| Dual specificity mitogen-activated protein kinase kinase 1 | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of MEK1 using [gamma32P]ATP by radiometric kinase assay | 22771009 |
| Protein tyrosine phosphatase type IVA 3 | IC50 | = | 33200.0 | nM | 4.48 | Inhibition of PRL3 | 22989533 |
| Protein tyrosine phosphatase type IVA 1 | IC50 | = | 39800.0 | nM | 4.4 | Inhibition of PRL1 | 22989533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22771009 | 10.1016/j.bmcl.2012.06.041 | Dual specificity mitogen-activated protein kinase kinase 1 | 2 |
| 22989533 | 10.1016/j.bmcl.2012.08.081 | PTPsigma-(Brain) | 2 |
| 22771009 | 10.1016/j.bmcl.2012.06.041 | Dual specificity mitogen-activated protein kinase kinase 2 | 1 |
| 22771009 | 10.1016/j.bmcl.2012.06.041 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 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