Compound Detail
CHEMBL3185148
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Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL3185148 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MDZCSIDIPDZWKL-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
486.3
MW (Da)
4.05
ALogP
10
HBA
3
HBD
149.7
PSA (Ų)
0.19
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.22
EC50 3 meas. best 7.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Glycogen synthase kinase-3 alpha CHEMBL2850 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.18 | 7.0933 | 66.0 | 3 |
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 0.6 | nM | 9.22 | Inhibition of human GSK3beta using biotin-CREB peptide substrate after 1 hr by s... | 29016121 |
| Unchecked | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... | 29016121 |
| Glycogen synthase kinase-3 alpha | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human GSK3alpha using biotin-CREB peptide substrate after 1 hr by ... | 29016121 |
| Unchecked | EC50 | = | 66.0 | nM | 7.18 | Inhibition of GSK3 in ZDF rat soleus muscle tissue assessed as insulin EC50 for ... | 29016121 |
| Unchecked | EC50 | = | 80.0 | nM | 7.1 | Inhibition of GSK3 expressed in in CHO-IR cells expressing human insulin recepto... | 29016121 |
| Unchecked | EC50 | = | 100.0 | nM | 7.0 | Inhibition of GSK3 in Sprague-Dawley rat primary hepatocytes assessed as assesse... | 29016121 |
| Cyclin-dependent kinase 1 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human CDC2 using biotin histone H1 peptide substrate after 1 hr by... | 29016121 |
Literature References
Data from ChEMBL 36 via Core Engine