Compound Detail
CHEMBL112050
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Basic Information
| ChEMBL ID | CHEMBL112050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRPNTLUZPVREQA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.14
ALogP
7
HBA
3
HBD
94.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 5.18 | 5.18 | 6590.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 5.18 | 5.18 | 6590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 440.0 | nM | 6.36 | Inhibition of Cyclin-dependent kinase 1-cyclin B1 | 11063609 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of Cyclin-dependent kinase 4-cyclin D1 | 11063609 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 6590.0 | nM | 5.18 | Inhibition of Cyclin-dependent kinase 2-cyclin E | 11063609 |
| Cyclin-dependent kinase 2 | IC50 | = | 6590.0 | nM | 5.18 | Inhibition of Cyclin-dependent kinase 2 (CDK2) | 12852762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11063609 | 10.1021/jm000231g | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 11063609 | 10.1021/jm000231g | Cyclin-dependent kinase 2/cyclin E | 1 |
| 11063609 | 10.1021/jm000231g | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 12852762 | 10.1021/jm0205043 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine