Compound Detail
CHEMBL216126
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Basic Information
| ChEMBL ID | CHEMBL216126 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VIIIAPSCTBJJNE-UHFFFAOYSA-N |
7
Targets
9
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
1.13
ALogP
8
HBA
2
HBD
127.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.85
Ki 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.62 | 7.585 | 24.0 | 2 |
| Cyclin-dependent kinase 1 CHEMBL308 | Ki | 7.55 | 7.55 | 28.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.18 | 6.18 | 660.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| L929 CHEMBL612267 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 47.1 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 5.833 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of CDK4/Cyclin D1 (unknown origin) | 35485642 |
| Cyclin-dependent kinase 4/cyclin D1 | Ki | = | 14.0 | nM | 7.85 | Inhibition of CDK4/Cyclin D1 | 17064073 |
| Unchecked | IC50 | = | 24.0 | nM | 7.62 | Inhibition of CDK2/Cyclin E (unknown origin) | 35485642 |
| Cyclin-dependent kinase 2 | Ki | = | 24.0 | nM | 7.62 | Inhibition of CDK2/Cyclin E | 17064073 |
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Inhibition of CDK1/Cyclin B (unknown origin) | 35485642 |
| Cyclin-dependent kinase 1 | Ki | = | 28.0 | nM | 7.55 | Inhibition of CDK1/Cyclin B | 17064073 |
| Trypanosoma brucei brucei | IC50 | = | 660.0 | nM | 6.18 | Antitrypanosomal activity against Trypanosoma brucei brucei | 21507639 |
| HCT-116 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of HCT116 cell growth | 17064073 |
| L929 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against mouse L929 cells | 21507639 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21507639 | 10.1016/j.bmcl.2011.03.097 | MDCK | 4 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | Trypanosoma brucei brucei | 3 |
| 17064073 | 10.1021/jm0606138 | Mus musculus | 2 |
| 35485642 | 10.1021/acs.jmedchem.1c02064 | Unchecked | 2 |
| 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 | L929 | 1 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | ADMET | 1 |
| 21507639 | 10.1016/j.bmcl.2011.03.097 | No relevant target | 1 |
| 35485642 | 10.1021/acs.jmedchem.1c02064 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine