Compound Detail
CHEMBL6031262
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C/C(=N/O)N(C)CCN1CCc2nc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)ccc2C1
Basic Information
| ChEMBL ID | CHEMBL6031262 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCAPKVUYVLOOHA-VHFSBPNMSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
549.6
MW (Da)
4.90
ALogP
9
HBA
2
HBD
107.6
PSA (Ų)
0.15
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 CHEMBL331 | IC50 | 8.76 | 8.715 | 1.7 | 2 |
| Cyclin-dependent kinase 6 CHEMBL2508 | IC50 | 8.68 | 8.455 | 2.1 | 2 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.82 | 7.61 | 15.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4 | IC50 | = | 1.73 | nM | 8.76 | Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... | - |
| Cyclin-dependent kinase 6 | IC50 | = | 2.11 | nM | 8.68 | Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... | - |
| Cyclin-dependent kinase 4 | IC50 | = | 2.15 | nM | 8.67 | Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... | - |
| Cyclin-dependent kinase 6 | IC50 | = | 5.89 | nM | 8.23 | Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 15.0 | nM | 7.82 | Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... | - |
| Cyclin-dependent kinase 2 | IC50 | = | 40.2 | nM | 7.4 | Inhibitory Activity Assay: 1. Take 10 mM stock solution of the test compound, in... | - |
Data from ChEMBL 36 via Core Engine