Compound Detail
CHEMBL453862
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Basic Information
| ChEMBL ID | CHEMBL453862 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZOUTOVDXHHQIZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
3.81
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 CHEMBL301 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cyclin-dependent kinase 2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of CDK2 | 18986805 |
| LoVo | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human LoVo cells assessed as inhibition of Br... | 18986805 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11000.0 | nM | 4.96 | Inhibition of human ERG by patch clamp assay | 18986805 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 18986805 | 10.1016/j.bmcl.2008.10.075 | Cyclin-dependent kinase 2 | 1 |
| 18986805 | 10.1016/j.bmcl.2008.10.075 | LoVo | 1 |
| 18986805 | 10.1016/j.bmcl.2008.10.075 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 18986805 | 10.1016/j.bmcl.2008.10.075 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine