Compound Detail
CHEMBL355631
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Basic Information
| ChEMBL ID | CHEMBL355631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOCXREGHIRXAHY-PBBNAPBQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
351.4
MW (Da)
2.76
ALogP
3
HBA
3
HBD
66.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 2.0 | nM | 8.7 | In vitro inhibition of recombinant Cyclin Dependent Kinase-2/Cyclin E. | 15012993 |
| Cyclin-dependent kinase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of CDK2 (unknown origin) in presence of ATP | 27543880 |
| MDA-MB-435 | IC50 | = | 31.0 | nM | 7.51 | In vitro inhibition of MDA MB 435 (human breast cancer) cell proliferation. | 15012993 |
| SW480 | IC50 | = | 40.0 | nM | 7.4 | In vitro inhibition of SW480 (human colon cancer) cell proliferation. | 15012993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012993 | 10.1016/j.bmcl.2003.12.009 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 15012993 | 10.1016/j.bmcl.2003.12.009 | MDA-MB-435 | 1 |
| 15012993 | 10.1016/j.bmcl.2003.12.009 | SW480 | 1 |
| 27543880 | 10.1016/j.ejmech.2016.08.011 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine