Compound Detail
CHEMBL5886881
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CC[C@H](C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc4nc(C)cn4n3)n[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL5886881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JOQUYNZUHFIENL-JLJPHGGASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
3.10
ALogP
7
HBA
3
HBD
126.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 7.99 | 7.99 | 10.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.11 | nM | 9.96 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 10.2 | nM | 7.99 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
Data from ChEMBL 36 via Core Engine