Compound Detail
CHEMBL209849
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Basic Information
| ChEMBL ID | CHEMBL209849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPLHCOMFUFSNNE-PGMHBOJBSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
3.28
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 CHEMBL2095188 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Aurora kinase C CHEMBL3935 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of porcine brain GSK3alpha/beta | 16854069 |
| Cyclin-dependent kinase 5/CDK5 activator 1 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of mammalian CDK5/p25 | 16854069 |
| Aurora kinase C | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human recombinant aurora C kinase | 17665890 |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of starfish CDK1/cyclin B in presence of 15 uM ATP | 16854069 |
| Aurora kinase B | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human recombinant aurora B kinase | 17665890 |
| Aurora kinase A | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of human recombinant aurora A kinase | 17665890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854069 | 10.1021/jm060314i | SH-SY5Y | 1 |
| 16854069 | 10.1021/jm060314i | Glycogen synthase kinase-3 | 1 |
| 16854069 | 10.1021/jm060314i | Cyclin-dependent kinase 5/CDK5 activator 1 | 1 |
| 16854069 | 10.1021/jm060314i | Unchecked | 1 |
| 17665890 | 10.1021/jm070077z | Aurora kinase A | 1 |
| 17665890 | 10.1021/jm070077z | Aurora kinase B | 1 |
| 17665890 | 10.1021/jm070077z | Aurora kinase C | 1 |
Data from ChEMBL 36 via Core Engine