Compound Detail
CHEMBL220951
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Basic Information
| ChEMBL ID | CHEMBL220951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSMSWYULVKNYGX-NUGSKGIGSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
3.17
ALogP
7
HBA
2
HBD
107.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.46 | 6.46 | 346.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.36 | 6.36 | 438.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 62.0 | nM | 7.21 | Inhibition of VEGFR2 | 16979339 |
| A-375 | IC50 | = | 300.0 | nM | 6.52 | Antiproliferative activity against A375 cells | 16979339 |
| HeLa | IC50 | = | 346.0 | nM | 6.46 | Antiproliferative activity against HeLa cells | 16979339 |
| HCT-116 | IC50 | = | 438.0 | nM | 6.36 | Antiproliferative activity against HCT116 cells | 16979339 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of RET kinase | 21724393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16979339 | 10.1016/j.bmcl.2006.08.107 | Vascular endothelial growth factor receptor 2 | 1 |
| 16979339 | 10.1016/j.bmcl.2006.08.107 | HeLa | 1 |
| 16979339 | 10.1016/j.bmcl.2006.08.107 | HCT-116 | 1 |
| 16979339 | 10.1016/j.bmcl.2006.08.107 | A-375 | 1 |
| 21724393 | 10.1016/j.bmcl.2011.06.003 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
Data from ChEMBL 36 via Core Engine