Compound Detail
CHEMBL280867
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Basic Information
| ChEMBL ID | CHEMBL280867 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JKYJMEJOTVNJIB-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
3.89
ALogP
4
HBA
2
HBD
84.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 5.85 | 5.85 | 1412.5 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of Cyclin-dependent kinase 2-cyclin E | 11311054 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 1412.54 | nM | 5.85 | Inhibition of CDK2/Cyclin E (unknown origin) | 26741853 |
| HCT-116 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of HCT116 cell proliferation | 11311054 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 35000.0 | nM | 4.46 | Inhibition of Cyclin Dependent Kinase 4 cyclin D1 | 11311054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11311054 | 10.1021/jm0100032 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 11311054 | 10.1021/jm0100032 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 11311054 | 10.1021/jm0100032 | HCT-116 | 1 |
| 11311054 | 10.1021/jm0100032 | AG1523 | 1 |
| 26741853 | 10.1016/j.ejmech.2015.12.023 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine