Compound Detail
CHEMBL4750658
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C[C@]1(O)CCC[C@@H]1n1c(=O)c(CC(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
Basic Information
| ChEMBL ID | CHEMBL4750658 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUFBYMCWKSZUBS-KKSFZXQISA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
485.6
MW (Da)
1.91
ALogP
8
HBA
2
HBD
117.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 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 | 9.17 | 0.1 | 3 |
| CDK6/cyclin D1 CHEMBL2111455 | Ki | 9.89 | 9.09 | 0.1 | 3 |
| 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 | Inhibition of recombinant full length wild-type phosphorylated CDK2/Cyclin E1 (u... | 33603963 |
| CDK6/cyclin D1 | Ki | = | 0.13 | nM | 9.89 | Inhibition of non-phosphorylated CDK6/Cyclin D1 (unknown origin) assessed as red... | 33603963 |
| CDK4/Cyclin D3 | Ki | = | 0.16 | nM | 9.8 | Inhibition of non-phosphorylated CDK4/Cyclin D3 (unknown origin) assessed as red... | 33603963 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 1.87 | nM | 8.73 | CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 1.87 | nM | 8.73 | CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... | - |
| CDK6/cyclin D1 | Ki | = | 2.04 | nM | 8.69 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
| CDK6/cyclin D1 | Ki | = | 2.04 | nM | 8.69 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33603963 | 10.1021/acsmedchemlett.1c00017 | CDK4/Cyclin D3 | 1 |
| 33603963 | 10.1021/acsmedchemlett.1c00017 | CDK6/cyclin D1 | 1 |
| 33603963 | 10.1021/acsmedchemlett.1c00017 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine