Compound Detail
CHEMBL4094913
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N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ncc2-c2ncc[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL4094913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIHBYVIOLKYZCT-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
2.81
ALogP
10
HBA
4
HBD
184.4
PSA (Ų)
0.18
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
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 | = | 7.0 | nM | 8.15 | Inhibition of human GSK3 using biotin-CREB peptide substrate after 1 hr by scint... | 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