Compound Detail
CHEMBL450383
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Basic Information
| ChEMBL ID | CHEMBL450383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZEARPXQOBMDEK-LCYFTJDESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
1.50
ALogP
5
HBA
4
HBD
98.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 4.44 | 4.44 | 36600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CDK4/Cyclin D1 assessed as inhibition of retinoblastoma susceptibi... | 19317452 |
| Cyclin-dependent kinase 2 | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of CDK2/Cyclin E assessed as inhibition of retinoblastoma susceptibil... | 19317452 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 36600.0 | nM | 4.44 | Inhibition of CDK1/Cyclin B1 assessed as inhibition of retinoblastoma susceptibi... | 19317452 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19317452 | 10.1021/jm801026e | Cyclin-dependent kinase 2 | 1 |
| 19317452 | 10.1021/jm801026e | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 19317452 | 10.1021/jm801026e | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine