Compound Detail
CHEMBL5772687
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COc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)ccn1
Basic Information
| ChEMBL ID | CHEMBL5772687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCCWVYNXHZNCBA-QMCVQRASSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
2.61
ALogP
7
HBA
2
HBD
133.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | Ki | 9.89 | 9.275 | 0.1 | 2 |
| Glycogen synthase kinase-3 beta CHEMBL262 | Ki | 8.79 | 8.79 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 0.13 | nM | 9.89 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
| Glycogen synthase kinase-3 beta | Ki | = | 1.63 | nM | 8.79 | Biochemical Assay: The purpose of GSK3β assay is to evaluate the inhibition (% i... | - |
| Cyclin-dependent kinase 2/cyclin E1 | Ki | = | 2.21 | nM | 8.66 | Biochemical Assay: The purpose of CDK2/Cyclin E1 assay is to evaluate the inhibi... | - |
Data from ChEMBL 36 via Core Engine