Compound Detail
CHEMBL4560219
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C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(C5)CN(C5COC5)C6)cn4)ncc3F)c21
Basic Information
| ChEMBL ID | CHEMBL4560219 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVISYMCZJFEAKJ-QGZVFWFLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
3.43
ALogP
9
HBA
1
HBD
84.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | Ki | 7.11 | 7.11 | 77.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | Ki | = | 0.4 | nM | 9.4 | Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cycl... | 31307887 |
| CDK6/cyclin D3 | Ki | = | 4.3 | nM | 8.37 | Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cycl... | 31307887 |
| CDK1/Cyclin A | Ki | = | 77.0 | nM | 7.11 | Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed ... | 31307887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31307887 | 10.1016/j.bmcl.2019.06.021 | Unchecked | 2 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | ADMET | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | CDK4/Cyclin D3 | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | CDK6/cyclin D3 | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | CDK1/Cyclin A | 1 |
| 31307887 | 10.1016/j.bmcl.2019.06.021 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine