Compound Detail
CHEMBL3604463
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Basic Information
| ChEMBL ID | CHEMBL3604463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRYLLITXXQUJLZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
3.93
ALogP
8
HBA
2
HBD
83.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cyclin-dependent kinase 4/6 CHEMBL3885553 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.65 | 6.65 | 222.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human CDK4/cyclin D1 expressed in insect cells assessed as phospho... | 26115571 |
| Cyclin-dependent kinase 4/6 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of CDK4/6 in human COLO205 cells assessed as inhibition of Rb phospho... | 26115571 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 222.0 | nM | 6.65 | Inhibition of human CDK1/cyclin B1 (unknown origin) | 26115571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26115571 | 10.1016/j.bmcl.2015.05.100 | Cyclin-dependent kinase 4/6 | 2 |
| 26115571 | 10.1016/j.bmcl.2015.05.100 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 26115571 | 10.1016/j.bmcl.2015.05.100 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
Data from ChEMBL 36 via Core Engine