Compound Detail
CHEMBL427882
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CN1CCN(c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1
Basic Information
| ChEMBL ID | CHEMBL427882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVICCKVXWUMEBF-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
532.4
MW (Da)
3.14
ALogP
10
HBA
3
HBD
155.4
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
EC50 1 meas. best 7.52
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 |
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of GSK3 | 17399989 |
| Glycogen synthase kinase-3 beta | IC50 | = | 3.981 | nM | 8.4 | Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as subs... | - |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... | 29016121 |
| Unchecked | EC50 | = | 30.0 | nM | 7.52 | Inhibition of GSK3 expressed in in CHO-IR cells expressing human insulin recepto... | 29016121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29016121 | 10.1021/acs.jmedchem.7b00922 | Unchecked | 2 |
| 17399989 | 10.1016/j.bmc.2007.03.048 | Unchecked | 1 |
| - | 10.1007/s00044-007-9086-8 | Glycogen synthase kinase-3 beta | 1 |
| 29016121 | 10.1021/acs.jmedchem.7b00922 | Mus musculus | 1 |
| 29016121 | 10.1021/acs.jmedchem.7b00922 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine