Compound Detail
CHEMBL217836
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Basic Information
| ChEMBL ID | CHEMBL217836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGDRKGIORBVJCJ-OUKQBFOZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
247.2
MW (Da)
1.90
ALogP
7
HBA
3
HBD
148.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.15 | 4.15 | 71000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 40000.0 | nM | 4.4 | Inhibition of CDK2/Cyclin E in presence of 15 uM ATP | 17064068 |
| K562 | IC50 | = | 71000.0 | nM | 4.15 | Antiproliferative activity against K562 cell line | 17064068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064068 | 10.1021/jm0605740 | MCF7 | 2 |
| 17064068 | 10.1021/jm0605740 | HOS | 2 |
| 17064068 | 10.1021/jm0605740 | G-361 | 2 |
| 17064068 | 10.1021/jm0605740 | K562 | 2 |
| 17064068 | 10.1021/jm0605740 | Cyclin-dependent kinase 2/cyclin E | 1 |
Data from ChEMBL 36 via Core Engine