Compound Detail
CHEMBL5909080
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Cc1ccc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)[nH]n2)cn1
Basic Information
| ChEMBL ID | CHEMBL5909080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZEXINAMIIYYML-PXWJKWRZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
4.00
ALogP
5
HBA
3
HBD
109.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 10.0 | 9.795 | 0.1 | 2 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.3 | 8.16 | 5.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.1 | nM | 10.0 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.26 | nM | 9.59 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 4.96 | nM | 8.3 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 9.59 | nM | 8.02 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
Data from ChEMBL 36 via Core Engine