Compound Detail
CHEMBL180993
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Basic Information
| ChEMBL ID | CHEMBL180993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNEYFIGWZSINHD-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
4.20
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 6.49 | 6.49 | 325.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.26 | 6.26 | 550.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602 | IC50 | 6.09 | 6.09 | 813.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 250.0 | nM | 6.6 | Inhibitory concentration against CDK2/ Cyclin A | 15993068 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 325.0 | nM | 6.49 | Inhibitory concentration against CDK4/ Cyclin D | 15993068 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 550.0 | nM | 6.26 | Inhibitory concentration against CDK2/ Cyclin E | 15993068 |
| Cyclin-dependent kinase 1/cyclin B1 | IC50 | = | 813.0 | nM | 6.09 | Inhibitory concentration against CDK1/ Cyclin B | 15993068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15993068 | 10.1016/j.bmcl.2005.05.131 | Cyclin-dependent kinase 1/cyclin B1 | 1 |
| 15993068 | 10.1016/j.bmcl.2005.05.131 | Unchecked | 1 |
| 15993068 | 10.1016/j.bmcl.2005.05.131 | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 15993068 | 10.1016/j.bmcl.2005.05.131 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
Data from ChEMBL 36 via Core Engine