Compound Detail
CHEMBL5792819
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C[C@H]1[C@H](C#N)CN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccccc3)n[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL5792819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSLYBQJPTJJKFX-DZJNRPSUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
3.21
ALogP
5
HBA
2
HBD
111.1
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.82 | 9.17 | 0.1 | 2 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.23 | 8.23 | 5.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.15 | nM | 9.82 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 3.01 | nM | 8.52 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 5.93 | nM | 8.23 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
Data from ChEMBL 36 via Core Engine