Compound Detail
CHEMBL217537
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Basic Information
| ChEMBL ID | CHEMBL217537 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRWDCIVZBHCWOU-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
369.4
MW (Da)
1.72
ALogP
7
HBA
2
HBD
110.4
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.18
IC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | Ki | 7.18 | 7.18 | 66.0 | 1 |
| Cyclin-dependent kinase 1 CHEMBL308 | Ki | 6.74 | 6.74 | 181.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 6.49 | 6.49 | 327.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | Ki | = | 66.0 | nM | 7.18 | Inhibition of CDK4/Cyclin D1 | 17064073 |
| Cyclin-dependent kinase 1 | Ki | = | 181.0 | nM | 6.74 | Inhibition of CDK1/Cyclin B | 17064073 |
| Cyclin-dependent kinase 2 | Ki | = | 327.0 | nM | 6.49 | Inhibition of CDK2/Cyclin E | 17064073 |
| Trypanosoma brucei brucei | IC50 | = | 3300.0 | nM | 5.48 | Antitrypanosomal activity against Trypanosoma brucei brucei | 21507639 |
| HCT-116 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of HCT116 cell growth | 17064073 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064073 | 10.1021/jm0606138 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 17064073 | 10.1021/jm0606138 | Cyclin-dependent kinase 1 | 1 |
| 17064073 | 10.1021/jm0606138 | Cyclin-dependent kinase 2 | 1 |
| 17064073 | 10.1021/jm0606138 | HCT-116 | 1 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | Trypanosoma brucei brucei | 1 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | L929 | 1 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | No relevant target | 1 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine