Compound Detail
CHEMBL105477
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CN1CCOCCN(C)CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL105477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHWNRWTWKSNTOD-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
3.06
ALogP
7
HBA
1
HBD
71.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.22 | 8.22 | 6.0 | 2 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 7.57 | 7.48 | 27.0 | 2 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Protein kinase C epsilon type CHEMBL3582 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | IC50 | 5.81 | 5.81 | 1560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 6.0 | nM | 8.22 | Inhibition of Glycogen synthase kinase-3 beta | 12941331 |
| Glycogen synthase kinase-3 beta | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human GSK3-beta | 18929433 |
| Protein kinase C beta type | IC50 | = | 27.0 | nM | 7.57 | Inhibition of Protein kinase C beta 1 | 12941331 |
| Protein kinase C beta type | IC50 | = | 41.0 | nM | 7.39 | Inhibition of Protein kinase C beta 2 | 12941331 |
| Protein kinase C alpha type | IC50 | = | 490.0 | nM | 6.31 | Inhibition of Protein kinase C alpha | 12941331 |
| Protein kinase C epsilon type | IC50 | = | 610.0 | nM | 6.21 | Inhibition of Protein kinase C epsilon | 12941331 |
| Protein kinase C gamma type | IC50 | = | 1560.0 | nM | 5.81 | Inhibition of Protein kinase C gamma at 1 uM | 12941331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941331 | 10.1016/s0960-894x(03)00644-9 | Protein kinase C beta type | 2 |
| 12941331 | 10.1016/s0960-894x(03)00644-9 | Protein kinase C alpha type | 1 |
| 12941331 | 10.1016/s0960-894x(03)00644-9 | Protein kinase C gamma type | 1 |
| 12941331 | 10.1016/s0960-894x(03)00644-9 | Protein kinase C delta type | 1 |
| 12941331 | 10.1016/s0960-894x(03)00644-9 | Protein kinase C epsilon type | 1 |
| 12941331 | 10.1016/s0960-894x(03)00644-9 | Protein kinase C zeta type | 1 |
| 12941331 | 10.1016/s0960-894x(03)00644-9 | Glycogen synthase kinase-3 beta | 1 |
| 18929433 | 10.1016/j.ejmech.2008.08.012 | Glycogen synthase kinase-3 beta | 1 |
Data from ChEMBL 36 via Core Engine