Compound Detail
CHEMBL5180577
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Basic Information
| ChEMBL ID | CHEMBL5180577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQXIMAIEMUSYSB-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.4
MW (Da)
5.13
ALogP
7
HBA
2
HBD
77.6
PSA (Ų)
0.45
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.17
Kd 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 6.17 | 6.17 | 672.0 | 1 |
| Cyclin-dependent kinase 11A CHEMBL5416 | Kd | 6.0 | 6.0 | 1000.0 | 1 |
| Cyclin-dependent kinase 11A CHEMBL5416 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| CDK6/cyclin D1 CHEMBL2111455 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 672.0 | nM | 6.17 | Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed ... | 35597007 |
| Cyclin-dependent kinase 11A | Kd | = | 1000.0 | nM | 6.0 | Binding affinity to wild type human partial length CDK11A (D391 to K730 residues... | 35597007 |
| Cyclin-dependent kinase 11A | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transf... | 35597007 |
| CDK6/cyclin D1 | IC50 | = | 1410.0 | nM | 5.85 | Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed ... | 35597007 |
| CDK9/cyclin T1 | IC50 | = | 2790.0 | nM | 5.55 | Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed ... | 35597007 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35597007 | 10.1016/j.ejmech.2022.114433 | Cyclin-dependent kinase 11A | 2 |
| 35597007 | 10.1016/j.ejmech.2022.114433 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 35597007 | 10.1016/j.ejmech.2022.114433 | CDK6/cyclin D1 | 1 |
| 35597007 | 10.1016/j.ejmech.2022.114433 | CDK9/cyclin T1 | 1 |
Data from ChEMBL 36 via Core Engine