Compound Detail
CHEMBL79049
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Basic Information
| ChEMBL ID | CHEMBL79049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEFHQIBQGOCQAF-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
349.3
MW (Da)
3.74
ALogP
4
HBA
1
HBD
67.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 CHEMBL308 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D CHEMBL2095942 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of CDK1 | 16584130 |
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 36.0 | nM | 7.44 | Inhibitory activity against Cyclin-dependent kinase 2-cyclin E | 12824044 |
| Cyclin-dependent kinase 2 | IC50 | = | 50.0 | nM | 7.3 | Inhibition of CDK2 | 16584130 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 92.0 | nM | 7.04 | Inhibition of Cyclin-dependent kinase 1-cyclin B | 12824044 |
| Cyclin-dependent kinase 4/cyclin D | IC50 | = | 690.0 | nM | 6.16 | Inhibition of CDK4-Cyclin D | 12824044 |
| Cyclin-dependent kinase 4 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of CDK4 | 16584130 |
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 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 4 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 2 | 1 |
| 16584130 | 10.1208/aapsj080125 | Cyclin-dependent kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine