Compound Detail
CHEMBL4218013
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CCOc1cc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(CC)CC4)c(C(F)(F)F)c3)c(F)c2)c[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL4218013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQKGRWXVVZAZJJ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
5.38
ALogP
5
HBA
3
HBD
89.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.68 | 7.68 | 20.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 0.1 | nM | 10.0 | Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated... | 30034590 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 20.8 | nM | 7.68 | Inhibition of human KDR using cisbio TK biotin-peptide as substrate preincubated... | 30034590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30034590 | 10.1021/acsmedchemlett.8b00035 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 30034590 | 10.1021/acsmedchemlett.8b00035 | Vascular endothelial growth factor receptor 2 | 1 |
| 30034590 | 10.1021/acsmedchemlett.8b00035 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine