Compound Detail
CHEMBL5994701
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CC1(C)CCCN1C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3cnc4ncnn4c3)n[nH]2)C1
Basic Information
| ChEMBL ID | CHEMBL5994701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWWNZDHMMPCTPW-JKSUJKDBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
2.68
ALogP
8
HBA
2
HBD
130.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.22 | 8.22 | 6.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.09 | nM | 10.05 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 6.07 | nM | 8.22 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
Data from ChEMBL 36 via Core Engine