Compound Detail
CHEMBL5268831
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Cn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(Nc2ccc(Oc3ccnc4cc(OCCN5CCOCC5)c(C(N)=O)cc34)c(F)c2)n1
Basic Information
| ChEMBL ID | CHEMBL5268831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMSHLVPRXHVLCN-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
683.8
MW (Da)
5.15
ALogP
10
HBA
3
HBD
145.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.95 | 7.095 | 11.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 11.2 | nM | 7.95 | Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang... | 36308779 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 11.2 | nM | 7.95 | Inhibition of wild type rearranged during transfection kinase (unknown origin) p... | 36308779 |
| BaF3 | IC50 | = | 29.7 | nM | 7.53 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 233.0 | nM | 6.63 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 534.0 | nM | 6.27 | 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