Compound Detail
CHEMBL461262
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=[N+]([O-])c1ccc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3Cl)n2)nc1
Basic Information
| ChEMBL ID | CHEMBL461262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUMBZKISKUIHJB-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
471.3
MW (Da)
4.67
ALogP
8
HBA
3
HBD
134.6
PSA (Ų)
0.19
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
EC50 1 meas. best 6.43
Ki 1 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 33.0 | % | Rattus norvegicus |
| T1/2 | 2.383 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| T1/2 | 0.5 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | Ki | = | 0.09 | nM | 10.05 | Inhibition of human GSK3-beta | 18929433 |
| Unchecked | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... | 29016121 |
| Glycogen synthase kinase-3 beta | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human GSK3-beta | 19200745 |
| Unchecked | EC50 | = | 370.0 | nM | 6.43 | 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 | 4 |
| 29016121 | 10.1021/acs.jmedchem.7b00922 | Rattus norvegicus | 3 |
| 29016121 | 10.1021/acs.jmedchem.7b00922 | Liver | 2 |
| 19200745 | 10.1016/j.bmc.2009.01.019 | Glycogen synthase kinase-3 beta | 1 |
| 18929433 | 10.1016/j.ejmech.2008.08.012 | 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