Compound Detail
CHEMBL556881
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Basic Information
| ChEMBL ID | CHEMBL556881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLILWBDSCDHCKK-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
1.65
ALogP
8
HBA
2
HBD
111.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of CDK2/Cyclin A | 19603809 |
| Aurora kinase A | IC50 | = | 51.0 | nM | 7.29 | Inhibition of Aurora A | 19603809 |
| A2780 | IC50 | = | 120.0 | nM | 6.92 | Antiproliferative activity against human A2780 cells after 72 hrs by cell Titer_... | 19603809 |
| CDK4/Cyclin D3 | IC50 | = | 280.0 | nM | 6.55 | Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| CDK2/Cyclin A2 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| CDK6/cyclin D3 | IC50 | = | 350.0 | nM | 6.46 | Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| MCF7 | IC50 | = | 940.0 | nM | 6.03 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30165341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19603809 | 10.1021/jm9006559 | Cyclin-dependent kinase 2 | 1 |
| 19603809 | 10.1021/jm9006559 | Aurora kinase A | 1 |
| 19603809 | 10.1021/jm9006559 | A2780 | 1 |
| 19603809 | 10.1021/jm9006559 | No relevant target | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK2/Cyclin A2 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK4/Cyclin D3 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | CDK6/cyclin D3 | 1 |
| 30165341 | 10.1016/j.ejmech.2018.08.043 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine