Compound Detail
CHEMBL5805501
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CC1(NC(=O)O[C@@H]2CC[C@H](c3cc(NC(=O)Cc4cc(F)cc(F)c4)n[nH]3)C2)CCOC1
Basic Information
| ChEMBL ID | CHEMBL5805501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMLUNUZYXCXMQL-CYEUYNBRSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
448.5
MW (Da)
3.41
ALogP
5
HBA
3
HBD
105.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 10.1 | 10.075 | 0.1 | 2 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 7.71 | 7.585 | 19.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.08 | nM | 10.1 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.09 | nM | 10.05 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 19.4 | nM | 7.71 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 34.9 | nM | 7.46 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
Data from ChEMBL 36 via Core Engine