Compound Detail
CHEMBL5173297
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COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(F)cccc2P(C)(C)=O)n1
Basic Information
| ChEMBL ID | CHEMBL5173297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEHAGRZZFMNDTP-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
587.1
MW (Da)
6.33
ALogP
8
HBA
2
HBD
82.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.53 | 7.4133 | 29.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 29.8 | nM | 7.53 | Inhibition of wild type ALK (unknown origin) using biotinylated substrate incuba... | 35421578 |
| ALK tyrosine kinase receptor | IC50 | = | 43.5 | nM | 7.36 | Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate in... | 35421578 |
| ALK tyrosine kinase receptor | IC50 | = | 45.0 | nM | 7.35 | Inhibition of ALK L1196M mutant (unknown origin) using biotinylated substrate in... | 35421578 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35421578 | 10.1016/j.bmcl.2022.128730 | ALK tyrosine kinase receptor | 3 |
Data from ChEMBL 36 via Core Engine