Compound Detail
CHEMBL321315
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CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1
Basic Information
| ChEMBL ID | CHEMBL321315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUTRBEMNJLJANB-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
3.53
ALogP
7
HBA
1
HBD
77.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
EC50 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Protein kinase C beta type CHEMBL3045 | IC50 | 7.35 | 7.2767 | 45.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| Protein kinase C alpha type CHEMBL299 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Protein kinase C gamma type CHEMBL2938 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Glycogen synthase kinase-3 beta | 12941331 |
| Protein kinase C beta type | IC50 | = | 45.0 | nM | 7.35 | Inhibition of PKC-beta II mediated IL-8 release from HEK293 cells by ELISA | 12941331 |
| Protein kinase C beta type | IC50 | = | 46.0 | nM | 7.34 | Inhibition of Protein kinase C beta 2 | 12941331 |
| Protein kinase C beta type | IC50 | = | 73.0 | nM | 7.14 | Inhibition of Protein kinase C beta 1 | 12941331 |
| Unchecked | EC50 | = | 150.0 | nM | 6.82 | Glycogen synthase activity of HEK293 cells, inhibition of GSK3-beta | 12941331 |
| Protein kinase C alpha type | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Protein kinase C alpha | 12941331 |
| Protein kinase C gamma type | IC50 | = | 980.0 | nM | 6.01 | Inhibition of Protein kinase C gamma | 12941331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12941331 | 10.1016/s0960-894x(03)00644-9 | Protein kinase C beta type | 3 |
| 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 |
| 12941331 | 10.1016/s0960-894x(03)00644-9 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine