Compound Detail
CHEMBL457886
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Basic Information
| ChEMBL ID | CHEMBL457886 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILVXQPRFMVXZRH-UHFFFAOYSA-N |
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
447.5
MW (Da)
3.50
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | IC50 | 7.85 | 6.776 | 14.0 | 5 |
| Insulin receptor CHEMBL1981 | IC50 | 6.96 | 6.8733 | 110.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant ITK by DELFIA assay | 18819794 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 25.0 | nM | 7.6 | Inhibition of ITK by DELPHIA | 18930400 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 58.0 | nM | 7.24 | Inhibition of ITK by DELFIA method | 19111460 |
| Insulin receptor | IC50 | = | 110.0 | nM | 6.96 | Inhibition of IRK | 18819794 |
| Insulin receptor | IC50 | = | 145.0 | nM | 6.84 | Inhibition of IRK by DELPHIA | 18930400 |
| Insulin receptor | IC50 | = | 150.0 | nM | 6.82 | Inhibition of IRK | 19111460 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 2400.0 | nM | 5.62 | Antagonist activity at ITK expressed in chicken DT40 B cells assessed as inhibit... | 18930400 |
| Tyrosine-protein kinase ITK/TSK | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of human ITK expressed in chicken DT40 cells assessed as calcium infl... | 19111460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18930400 | 10.1016/j.bmcl.2008.09.098 | Tyrosine-protein kinase ITK/TSK | 2 |
| 19111460 | 10.1016/j.bmcl.2008.12.028 | Tyrosine-protein kinase ITK/TSK | 2 |
| 18930400 | 10.1016/j.bmcl.2008.09.098 | Insulin receptor | 1 |
| 18930400 | 10.1016/j.bmcl.2008.09.098 | T-cell | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Tyrosine-protein kinase ITK/TSK | 1 |
| 18819794 | 10.1016/j.bmcl.2008.09.017 | Insulin receptor | 1 |
| 19111460 | 10.1016/j.bmcl.2008.12.028 | Insulin receptor | 1 |
| 19111460 | 10.1016/j.bmcl.2008.12.028 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine