Compound Detail
CHEMBL4286522
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Cc1[nH][n+](C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
Basic Information
| ChEMBL ID | CHEMBL4286522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASQDMAQHZGURLM-GFCCVEGCSA-O |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
2.66
ALogP
4
HBA
2
HBD
88.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
Ki 1 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | Ki | 9.54 | 9.54 | 0.3 | 1 |
| EML4-ALK CHEMBL3883330 | IC50 | 9.15 | 8.5 | 0.7 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.6 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | Ki | = | 0.29 | nM | 9.54 | Inhibition of L1196M mutant (unknown origin) | 28431340 |
| EML4-ALK | IC50 | = | 0.7 | nM | 9.15 | Inhibition of wild type EML4/ALK (unknown origin) expressed in NIH/3T3 cells | 28431340 |
| EML4-ALK | IC50 | = | 14.0 | nM | 7.85 | Inhibition of wild type EML4/ALK L1196M mutant (unknown origin) expressed in NIH... | 28431340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28431340 | 10.1016/j.ejmech.2017.04.032 | ADMET | 4 |
| 28431340 | 10.1016/j.ejmech.2017.04.032 | EML4-ALK | 2 |
| 28431340 | 10.1016/j.ejmech.2017.04.032 | ALK tyrosine kinase receptor | 2 |
| 28431340 | 10.1016/j.ejmech.2017.04.032 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine