Compound Detail
CHEMBL6053019
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CCC(CO)CNC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccnc(OC)c3)n[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL6053019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKGXRGDRQODOSG-MWSTZMHHSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
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
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.07 | 8.995 | 0.8 | 2 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.42 | 8.375 | 3.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.85 | nM | 9.07 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 1.21 | nM | 8.92 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 3.8 | nM | 8.42 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 4.63 | nM | 8.33 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
Data from ChEMBL 36 via Core Engine