Compound Detail
CHEMBL376779
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CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCNS(=O)(=O)c5ccccc5)c4)n[nH]c2-3)CC1
Basic Information
| ChEMBL ID | CHEMBL376779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZYTYSRROLBLFDK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
3.79
ALogP
6
HBA
2
HBD
81.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.35 | 7.155 | 45.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.31 | 5.31 | 4870.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human KDR kinase by HTRF assay | 17425296 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 109.0 | nM | 6.96 | Inhibition of VEGF-induced phosphorylation of human KDR expressed in mouse NIH3T... | 17425296 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4870.0 | nM | 5.31 | Displacement of [3H]dofetilide from hERG expressed in HEK293 cells | 17425296 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17425296 | 10.1021/jm061223o | Vascular endothelial growth factor receptor 2 | 2 |
| 17425296 | 10.1021/jm061223o | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine