Compound Detail
CHEMBL178179
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CN(C)S(=O)(=O)c1ccc(Nc2cc(N[C@H]3CC[C@H](N)CC3)nc3c(C4CCCC4)cnn23)cc1
Basic Information
| ChEMBL ID | CHEMBL178179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFKPBSZSSNDQJL-WGSAOQKQSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
497.7
MW (Da)
4.06
ALogP
8
HBA
3
HBD
117.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 4.66 | 4.66 | 22000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the pre... | 15686876 |
| Glycogen synthase kinase-3 beta | IC50 | = | 22000.0 | nM | 4.66 | Inhibitory concentration for Glycogen synthase kinase-3 beta was determined in t... | 15686876 |
| Glycogen synthase kinase-3 beta | IC50 | = | 22000.0 | nM | 4.66 | Inhibition of human GSK3-beta | 18929433 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15686876 | 10.1016/j.bmcl.2004.12.073 | Cyclin-dependent kinase 2 | 1 |
| 15686876 | 10.1016/j.bmcl.2004.12.073 | Glycogen synthase kinase-3 beta | 1 |
| 15686876 | 10.1016/j.bmcl.2004.12.073 | HCT-116 | 1 |
| 18929433 | 10.1016/j.ejmech.2008.08.012 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine