Compound Detail
CHEMBL5789495
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COCCS(=O)(=O)N1CCC(Nc2ncc3cc(C)c(=O)n([C@@H]4CCC[C@@]4(C)O)c3n2)CC1
Basic Information
| ChEMBL ID | CHEMBL5789495 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKQHGPBOEGPFCT-XMSQKQJNSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
1.43
ALogP
9
HBA
2
HBD
126.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK6/cyclin D1 CHEMBL2111455 | Ki | 9.82 | 9.82 | 0.1 | 3 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.77 | 9.77 | 0.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK6/cyclin D1 | Ki | = | 0.15 | nM | 9.82 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
| CDK6/cyclin D1 | Ki | = | 0.15 | nM | 9.82 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
| CDK6/cyclin D1 | Ki | = | 0.15 | nM | 9.82 | CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is ... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.17 | nM | 9.77 | CDK2/Cyclin E1 Mobility Shift Assay: The purpose of the CDK2/Cyclin E1 assay is ... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.17 | nM | 9.77 | CDK2/Cyclin E1 Mobility Shift Assay : The purpose of the CDK2/Cyclin E1 assay is... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.17 | nM | 9.77 | CDK2/Cyclin E1 Mobility Shift Assay: The mobility shift assay electrophoreticall... | - |
Data from ChEMBL 36 via Core Engine