Compound Detail
CHEMBL4102206
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CC(C)c1c[nH]c(-c2cnc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)n1
Basic Information
| ChEMBL ID | CHEMBL4102206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFGRLVUXYFWSHN-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
528.4
MW (Da)
5.37
ALogP
9
HBA
4
HBD
160.6
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.05
IC50 1 meas. best 7.68
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 21.0 | nM | 7.68 | Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... | 29016121 |
| Unchecked | EC50 | = | 90.0 | nM | 7.05 | 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 |
Data from ChEMBL 36 via Core Engine