Compound Detail
CHEMBL2158845
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Basic Information
| ChEMBL ID | CHEMBL2158845 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUIVLXMKJVEBQK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
1.77
ALogP
8
HBA
2
HBD
123.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase SMG1 CHEMBL1795195 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Serine/threonine-protein kinase mTOR CHEMBL2842 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase SMG1 | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human recombinant SMG1 expressed in HEK293 cells using GST-tagged ... | 23021994 |
| Cyclin-dependent kinase 2 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of CDK2 | 23021994 |
| Cyclin-dependent kinase 1 | IC50 | = | 55.0 | nM | 7.26 | Inhibition of CDK1 | 23021994 |
| Serine/threonine-protein kinase mTOR | IC50 | = | 610.0 | nM | 6.21 | Inhibition of mTOR | 23021994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Unchecked | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Serine/threonine-protein kinase mTOR | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Cyclin-dependent kinase 1 | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Cyclin-dependent kinase 2 | 1 |
| 23021994 | 10.1016/j.bmcl.2012.08.107 | Serine/threonine-protein kinase SMG1 | 1 |
Data from ChEMBL 36 via Core Engine