Compound Detail
CHEMBL596978
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Basic Information
| ChEMBL ID | CHEMBL596978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVMLLKMJKQGGDX-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.11
ALogP
4
HBA
3
HBD
93.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A CHEMBL2094128 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2/cyclin A | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintill... | 20153204 |
| A2780 | IC50 | = | 350.0 | nM | 6.46 | Antiproliferative activity against human A2780 cells after 72 hrs by fluorescenc... | 20153204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20153204 | 10.1016/j.bmc.2010.01.042 | No relevant target | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | A2780 | 1 |
| 20153204 | 10.1016/j.bmc.2010.01.042 | Cyclin-dependent kinase 2/cyclin A | 1 |
Data from ChEMBL 36 via Core Engine