Compound Detail
CHEMBL81211
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Basic Information
| ChEMBL ID | CHEMBL81211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHLSGMMGWBAAOY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
365.8
MW (Da)
4.25
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D CHEMBL2095942 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 13.0 | nM | 7.89 | Inhibition of Cyclin-dependent kinase 1-cyclin B | 12824044 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 27.0 | nM | 7.57 | Inhibitory activity against Cyclin-dependent kinase 2-cyclin E | 12824044 |
| Cyclin-dependent kinase 4/cyclin D | IC50 | = | 310.0 | nM | 6.51 | Inhibition of CDK4-Cyclin D | 12824044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12824044 | 10.1016/s0960-894x(03)00381-0 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 12824044 | 10.1016/s0960-894x(03)00381-0 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 12824044 | 10.1016/s0960-894x(03)00381-0 | Cyclin-dependent kinase 4/cyclin D | 1 |
Data from ChEMBL 36 via Core Engine