Compound Detail
CHEMBL317953
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Basic Information
| ChEMBL ID | CHEMBL317953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQTPCOMZBGFWLQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.7
MW (Da)
4.97
ALogP
9
HBA
3
HBD
96.1
PSA (Ų)
0.36
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E CHEMBL2094126 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Cyclin-dependent kinase 4/cyclin D CHEMBL2095942 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin E | IC50 | = | 3.0 | nM | 8.52 | Inhibition of Cyclin-dependent kinase 2-cyclin E | 15125971 |
| A2780 | IC50 | = | 3.0 | nM | 8.52 | Cytotoxic effect on human ovarian (A2780) cancer cell line | 15125971 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 18.0 | nM | 7.75 | Inhibition of cyclin-dependent kinase 1-cyclin B | 15125971 |
| Cyclin-dependent kinase 4/cyclin D | IC50 | = | 26.0 | nM | 7.58 | Inhibition of Cyclin-dependent kinase 4-cyclin D | 15125971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15125971 | 10.1016/j.bmcl.2004.02.105 | Mus musculus | 2 |
| 15125971 | 10.1016/j.bmcl.2004.02.105 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 15125971 | 10.1016/j.bmcl.2004.02.105 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 15125971 | 10.1016/j.bmcl.2004.02.105 | Cyclin-dependent kinase 4/cyclin D | 1 |
| 15125971 | 10.1016/j.bmcl.2004.02.105 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine