Compound Detail
CHEMBL5270601
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COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(C#N)c3)c2cc1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5270601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XUJJLAZKWNENHQ-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
5.18
ALogP
9
HBA
3
HBD
157.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 7.83 | 7.83 | 14.7 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.73 | 6.672 | 18.8 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 14.7 | nM | 7.83 | Inhibition of wild type rearranged during transfection kinase (unknown origin) p... | 36308779 |
| BaF3 | IC50 | = | 18.8 | nM | 7.73 | Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang... | 36308779 |
| BaF3 | IC50 | = | 70.3 | nM | 7.15 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 148.0 | nM | 6.83 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 230.0 | nM | 6.64 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 9770.0 | nM | 5.01 | Antiproliferative activity against mouse BaF3 cells incubated for 74 to 76 hrs b... | 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