Compound Detail
CHEMBL171439
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Basic Information
| ChEMBL ID | CHEMBL171439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEKRDXUBYIUNBW-BKLZJWBFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
341.3
MW (Da)
1.33
ALogP
4
HBA
4
HBD
100.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 6.69 | 6.69 | 205.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 5.0 | nM | 8.3 | In vitro inhibition of recombinant Cyclin Dependent Kinase-2/Cyclin E. | 15012993 |
| SW480 | IC50 | = | 205.0 | nM | 6.69 | In vitro inhibition of SW480 (human colon cancer) cell proliferation. | 15012993 |
| MDA-MB-435 | IC50 | = | 300.0 | nM | 6.52 | In vitro inhibition of MDA MB 435 (human breast 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 |
Data from ChEMBL 36 via Core Engine