Compound Detail
CHEMBL4758192
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Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)s1
Basic Information
| ChEMBL ID | CHEMBL4758192 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNESSNYPFIJTKU-SPWCGHHHSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
2.97
ALogP
7
HBA
2
HBD
124.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 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 | 9.36 | 0.1 | 3 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.76 | 8.76 | 1.7 | 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 | Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) ... | 33335646 |
| 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... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 1.72 | nM | 8.76 | Inhibition of N-terminal His6-tagged human recombinant GSK3beta H350L mutant exp... | 33335646 |
| Glycogen synthase kinase-3 beta | Ki | = | 1.72 | nM | 8.76 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 3.63 | nM | 8.44 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
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