Compound Detail
CHEMBL126549
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL126549 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XERLASHNAPKEEL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
6.67
ALogP
6
HBA
2
HBD
80.0
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 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 |
| Cyclin-dependent kinase 1/cyclin B CHEMBL2094127 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.82 | 5.82 | 1500.0 | 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 | 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 |
| A2780 | IC50 | = | 1500.0 | nM | 5.82 | 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