Compound Detail
CHEMBL4561999
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Basic Information
| ChEMBL ID | CHEMBL4561999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNYGSWNXJXELOX-OAHLLOKOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.27
ALogP
8
HBA
1
HBD
75.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| CDK1/Cyclin A CHEMBL3038467 | Ki | 6.11 | 6.11 | 770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | Ki | = | 1.4 | nM | 8.85 | Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cycl... | 31307887 |
| CDK6/cyclin D3 | Ki | = | 19.0 | nM | 7.72 | Inhibition of human full length GST-tagged CDK6 (1 to 326(end) amino acids)/Cycl... | 31307887 |
| CDK1/Cyclin A | Ki | = | 770.0 | nM | 6.11 | 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 |
Data from ChEMBL 36 via Core Engine