Compound Detail
CHEMBL4162252
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COc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1NC(=O)CNC(=O)c1cc(C(C)C)c(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL4162252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZIVNLJVCIWIWEB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
683.2
MW (Da)
5.71
ALogP
11
HBA
6
HBD
191.9
PSA (Ų)
0.11
QED
4
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 2.6 | nM | 8.59 | Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as subst... | 29288940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29288940 | 10.1016/j.ejmech.2017.12.060 | ALK tyrosine kinase receptor | 1 |
| 29288940 | 10.1016/j.ejmech.2017.12.060 | NCI-H3122 | 1 |
Data from ChEMBL 36 via Core Engine