Compound Detail
CHEMBL2177155
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CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)c(C(F)(F)F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL2177155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OBMADRXYXXTZEF-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
521.5
MW (Da)
2.33
ALogP
8
HBA
2
HBD
134.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.96
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL1075321 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | Ki | = | 1.1 | nM | 8.96 | Inhibition of human recombinant GSK3beta using biotin- AAEELDSRAGS(PO3H2)PQL as ... | 22489897 |
| Glycogen synthase kinase-3 beta | IC50 | = | 5.0 | nM | 8.3 | Inhibition of GSK3beta-mediated Tau phosphorylation in mouse 3T3 cells after 4 h... | 22489897 |
| Cyclin-dependent kinase 2/cyclin E | Ki | = | 2800.0 | nM | 5.55 | Inhibition of CDK2/cyclin E expressed in baculovirus infected insect cells using... | 22489897 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22489897 | 10.1021/jm201724m | Glycogen synthase kinase-3 beta | 3 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 22489897 | 10.1021/jm201724m | Caco-2 | 1 |
| 22489897 | 10.1021/jm201724m | No relevant target | 1 |
| 22489897 | 10.1021/jm201724m | Unchecked | 1 |
| 22489897 | 10.1021/jm201724m | Cyclin-dependent kinase 2/cyclin E | 1 |
Data from ChEMBL 36 via Core Engine