Compound Detail
CHEMBL5289571
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COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)cc3F)c2cc1C#N
Basic Information
| ChEMBL ID | CHEMBL5289571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSMQCMRNBLAFQM-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
566.6
MW (Da)
6.22
ALogP
8
HBA
2
HBD
114.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 6.87 | 6.87 | 136.0 | 1 |
| BaF3 CHEMBL614524 | IC50 | 6.85 | 6.1775 | 142.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 136.0 | nM | 6.87 | Inhibition of wild type rearranged during transfection kinase (unknown origin) p... | 36308779 |
| BaF3 | IC50 | = | 142.0 | nM | 6.85 | Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang... | 36308779 |
| BaF3 | IC50 | = | 659.0 | nM | 6.18 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 1292.0 | nM | 5.89 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 1624.0 | nM | 5.79 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36308779 | 10.1016/j.ejmech.2022.114862 | BaF3 | 5 |
| 36308779 | 10.1016/j.ejmech.2022.114862 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
Data from ChEMBL 36 via Core Engine