Compound Detail
CHEMBL364587
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Basic Information
| ChEMBL ID | CHEMBL364587 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNTCURDIWRJLBI-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
4.23
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Ki 3 meas. best 7.3
EC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 7.3 | 7.3 | 50.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.8 | 6.8 | 158.5 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.2 | 6.2 | 631.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.7 | 5.7 | 1995.3 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | Ki | 5.7 | 5.7 | 1990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 50.12 | nM | 7.3 | Inhibition of human GSK3beta using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-A... | 31846577 |
| Glycogen synthase kinase-3 beta | Ki | = | 50.0 | nM | 7.3 | Binding affinity for human glycogen synthase kinase 3 beta | 15341487 |
| Cyclin-dependent kinase 2 | Ki | = | 150.0 | nM | 6.82 | Binding affinity for human cyclin-dependent kinase 2 | 15341487 |
| Cyclin-dependent kinase 2 | IC50 | = | 158.49 | nM | 6.8 | Inhibition of human CDK2 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-G... | 31846577 |
| Trypanosoma brucei brucei | EC50 | = | 630.96 | nM | 6.2 | Antitrypanosomal activity against Trypanosoma brucei brucei Lister 427 blood str... | 31846577 |
| Cyclin-dependent kinase 4 | IC50 | = | 1995.26 | nM | 5.7 | Inhibition of human CDK4 using biotinylated-aminohexyl-Ala-Ala-Ala-Lys-Arg-Arg-G... | 31846577 |
| Cyclin-dependent kinase 4 | Ki | = | 1990.0 | nM | 5.7 | Binding affinity for human cyclin-dependent kinase 4 | 15341487 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31846577 | 10.1021/acs.jmedchem.9b01741 | ADMET | 3 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | No relevant target | 2 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Schistosoma mansoni | 2 |
| 15341487 | 10.1021/jm040063i | Glycogen synthase kinase-3 beta | 1 |
| 15341487 | 10.1021/jm040063i | Cyclin-dependent kinase 2 | 1 |
| 15341487 | 10.1021/jm040063i | Cyclin-dependent kinase 4 | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Trypanosoma brucei brucei | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Glycogen synthase kinase-3 beta | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Cyclin-dependent kinase 2 | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | Cyclin-dependent kinase 4 | 1 |
| 31846577 | 10.1021/acs.jmedchem.9b01741 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine