Compound Detail
CHEMBL172547
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CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)c([N+](=O)[O-])cc23)=Nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL172547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNJDUDNAWDSIMB-CJLVFECKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
443.2
MW (Da)
3.95
ALogP
7
HBA
2
HBD
130.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 | IC50 | = | 6.0 | nM | 8.22 | Inhibitory activity against GSK-3-alpha/beta from porcine brain | 14761195 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 11000.0 | nM | 4.96 | Inhibitory activity against cyclin dependent kinase 1-cyclinB from starfish (Mar... | 14761195 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 31000.0 | nM | 4.51 | Inhibitory activity against Cyclin-dependent kinase 5-p35nck5a | 14761195 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14761195 | 10.1021/jm031016d | Cyclin-dependent kinase 1/cyclin B | 1 |
| 14761195 | 10.1021/jm031016d | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 14761195 | 10.1021/jm031016d | Glycogen synthase kinase-3 | 1 |
Data from ChEMBL 36 via Core Engine