Compound Detail
CHEMBL5746772
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CNS(=O)(=O)N1CCC(Nc2ncc3cc(CC(F)F)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5746772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVNIKCVDCUUYEV-IIBYNOLFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
1.42
ALogP
8
HBA
3
HBD
129.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| CDK6/cyclin D1 CHEMBL2111455 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | Ki | 9.8 | 9.8 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.09 | nM | 10.05 | CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... | - |
| CDK6/cyclin D1 | Ki | = | 0.13 | nM | 9.89 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
| CDK4/Cyclin D3 | Ki | = | 0.16 | nM | 9.8 | CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to eval... | - |
Data from ChEMBL 36 via Core Engine