Compound Detail
CHEMBL5185990
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Basic Information
| ChEMBL ID | CHEMBL5185990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWYHKDMZXSHNLA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
4.15
ALogP
8
HBA
2
HBD
87.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.57
Kd 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK9/cyclin T1 CHEMBL2111389 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| CDK6/cyclin D1 CHEMBL2111455 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Cyclin-dependent kinase 11A CHEMBL5416 | Kd | 7.42 | 7.42 | 38.0 | 1 |
| Cyclin-dependent kinase 11A CHEMBL5416 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK9/cyclin T1 | IC50 | = | 27.0 | nM | 7.57 | Inhibition of human recombinant full length His-tagged CDK9/Cyclin T1 expressed ... | 35597007 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of human recombinant full length GST-tagged CDK4/Cyclin D1 expressed ... | 35597007 |
| CDK6/cyclin D1 | IC50 | = | 32.0 | nM | 7.5 | Inhibition of human recombinant full length GST-tagged CDK6/Cyclin D1 expressed ... | 35597007 |
| Cyclin-dependent kinase 11A | Kd | = | 38.0 | nM | 7.42 | Binding affinity to wild type human partial length CDK11A (D391 to K730 residues... | 35597007 |
| Cyclin-dependent kinase 11A | IC50 | = | 230.0 | nM | 6.64 | Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transf... | 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