Compound Detail
CHEMBL4763408
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CCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccc(OC)nc3)n[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL4763408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BFXPDORMGAUHQH-MWSTZMHHSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
2.38
ALogP
7
HBA
4
HBD
138.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.11 | 9.09 | 0.8 | 3 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.85 | 8.7433 | 1.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.77 | nM | 9.11 | Inhibition of recombinant full length wild-type CDK2/Cyclin E1 (unknown origin) ... | 33335646 |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.77 | nM | 9.11 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.89 | nM | 9.05 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 1.41 | nM | 8.85 | Inhibition of N-terminal His6-tagged human recombinant GSK3beta H350L mutant exp... | 33335646 |
| Glycogen synthase kinase-3 beta | Ki | = | 1.41 | nM | 8.85 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 2.97 | nM | 8.53 | 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