Compound Detail
CHEMBL5279026
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COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC45CC6CC(CC(C6)C4)C5)c(C)c3)c2cc1C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5279026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJIZPJNFCPSGJO-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
5.62
ALogP
8
HBA
3
HBD
133.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 7.93 | 7.1625 | 11.8 | 4 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 7.39 | 7.39 | 40.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 11.8 | nM | 7.93 | Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang... | 36308779 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 40.5 | nM | 7.39 | Inhibition of wild type rearranged during transfection kinase (unknown origin) p... | 36308779 |
| BaF3 | IC50 | = | 62.2 | nM | 7.21 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 66.1 | nM | 7.18 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 464.0 | nM | 6.33 | 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