Compound Detail
CHEMBL4764153
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COc1ccc(CC(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1
Basic Information
| ChEMBL ID | CHEMBL4764153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIOMHCDHWWSVMY-CVEARBPZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
3.25
ALogP
6
HBA
2
HBD
109.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.92 | 9.92 | 0.1 | 2 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 9.02 | 9.02 | 0.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.12 | nM | 9.92 | Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) ... | 33335646 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.12 | nM | 9.92 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 0.95 | nM | 9.02 | Inhibition of N-terminal His6-tagged human recombinant GSK3beta H350L mutant exp... | 33335646 |
| Glycogen synthase kinase-3 beta | Ki | = | 0.95 | nM | 9.02 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33335646 | 10.1021/acsmedchemlett.0c00500 | Glycogen synthase kinase-3 beta | 1 |
| 33335646 | 10.1021/acsmedchemlett.0c00500 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
Data from ChEMBL 36 via Core Engine