Compound Detail
CHEMBL4289852
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4289852 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNPPYTKHXUSEOA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
0.62
ALogP
9
HBA
3
HBD
126.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CDK4/Cyclin D3 CHEMBL3038472 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| CDK6/cyclin D3 CHEMBL2111448 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| CDK2/Cyclin A2 CHEMBL3038469 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CDK4/Cyclin D3 | IC50 | = | 29.0 | nM | 7.54 | Inhibition of CDK4/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| CDK6/cyclin D3 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
| MCF7 | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30165341 |
| CDK2/Cyclin A2 | IC50 | = | 850.0 | nM | 6.07 | Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as subst... | 30165341 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30165341 | 10.1016/j.ejmech.2018.08.043 | Unchecked | 2 |
| 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