Compound Detail
CHEMBL4212513
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CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(-c3nnc(C)o3)cc(C(F)(F)F)c2)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL4212513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGWFBTCMBJQAGH-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
5.14
ALogP
6
HBA
2
HBD
110.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 9.4 | 8.465 | 0.4 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.67 | 6.67 | 215.8 | 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 | = | 0.4 | nM | 9.4 | Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated... | 30034590 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 29.5 | nM | 7.53 | Inhibition of RET phosphorylation in human TT cells after 2 hrs by ELISA | 30034590 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 215.8 | nM | 6.67 | 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 | 2 |
| 30034590 | 10.1021/acsmedchemlett.8b00035 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine