Compound Detail
CHEMBL5842985
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Cc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)CC(F)(F)F)C3)[nH]n2)on1
Basic Information
| ChEMBL ID | CHEMBL5842985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IHALLZCDYKCFIO-LWNNLKQOSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
3.59
ALogP
6
HBA
3
HBD
122.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 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 | 9.41 | 0.1 | 2 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 7.89 | 7.68 | 12.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.15 | nM | 9.82 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 1.01 | nM | 9.0 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 12.8 | nM | 7.89 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 33.8 | nM | 7.47 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
Data from ChEMBL 36 via Core Engine