Compound Detail
CHEMBL5774473
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C#CCN1CCC(N2CCc3nc(Nc4ncc(F)c(-c5cc(F)c6nc(C)n(C(C)C)c6c5)n4)ccc3C2)C1
Basic Information
| ChEMBL ID | CHEMBL5774473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWNUIDQVTSUXKY-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
4.87
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 8.95 | 8.95 | 1.1 | 1 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 1.12 | nM | 8.95 | Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... | - |
| Cyclin-dependent kinase 6 | IC50 | = | 2.58 | nM | 8.59 | Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 110.0 | nM | 6.96 | Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... | - |
Data from ChEMBL 36 via Core Engine