Compound Detail
CHEMBL126630
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Basic Information
| ChEMBL ID | CHEMBL126630 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FETXAWXOSWHGHF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
339.5
MW (Da)
4.32
ALogP
6
HBA
1
HBD
68.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 |
| Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.3 | 7.3 | 50.0 | 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 | Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... | 12190313 |
| Cyclin-dependent kinase 1/cyclin B | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cycl... | 12190313 |
| Cyclin-dependent kinase 4/cyclin D1 | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against baculovirus expressed Cyclin dependent kinase 4-cycl... | 12190313 |
| A2780 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxic activity against A2780 human ovarian carcinoma cell line | 12190313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12190313 | 10.1021/jm0201520 | Cyclin-dependent kinase 2/cyclin E | 1 |
| 12190313 | 10.1021/jm0201520 | Cyclin-dependent kinase 1/cyclin B | 1 |
| 12190313 | 10.1021/jm0201520 | Cyclin-dependent kinase 4/cyclin D1 | 1 |
| 12190313 | 10.1021/jm0201520 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine