Compound Detail
CHEMBL5287259
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COc1cc(Oc2ccnc3cc(OC)c(C(N)=O)cc23)ccc1Nc1nn(C)cc1C(=O)NC12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL5287259 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCBXSLRXJYDVJT-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
5.32
ALogP
9
HBA
3
HBD
142.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BaF3 CHEMBL614524 | IC50 | 7.67 | 6.8025 | 21.6 | 4 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 7.34 | 7.34 | 45.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BaF3 | IC50 | = | 21.6 | nM | 7.67 | Antiproliferative activity against mouse BaF3 cells expressing wildtype rearrang... | 36308779 |
| Proto-oncogene tyrosine-protein kinase receptor Ret | IC50 | = | 45.9 | nM | 7.34 | Inhibition of wild type rearranged during transfection kinase (unknown origin) p... | 36308779 |
| BaF3 | IC50 | = | 141.0 | nM | 6.85 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 349.0 | nM | 6.46 | Antiproliferative activity against mouse BaF3 cells expressing rearranged during... | 36308779 |
| BaF3 | IC50 | = | 591.0 | nM | 6.23 | 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