Compound Detail
CHEMBL4098183
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Nc1nc(NCCNc2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3F)n2)ccc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL4098183 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXMRYDXZPHOBCD-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
469.9
MW (Da)
3.74
ALogP
9
HBA
4
HBD
160.6
PSA (Ų)
0.17
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.99
IC50 1 meas. best 8.3
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| 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 |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... | 29016121 |
| Unchecked | EC50 | = | 1020.0 | nM | 5.99 | 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 |
| 29016121 | 10.1021/acs.jmedchem.7b00922 | Liver | 2 |
Data from ChEMBL 36 via Core Engine