Compound Detail
CHEMBL4177038
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CC(C)c1cc(C(=O)NCC(=O)Nc2ccc(F)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)c(O)cc1O
Basic Information
| ChEMBL ID | CHEMBL4177038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIHBQDURKIDMJF-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
671.1
MW (Da)
5.84
ALogP
10
HBA
6
HBD
182.6
PSA (Ų)
0.11
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 9.0 | 8.22 | 1.0 | 3 |
| NCI-H3122 CHEMBL4296475 | IC50 | 8.14 | 8.14 | 7.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 1.0 | nM | 9.0 | Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as subst... | 29288940 |
| NCI-H3122 | IC50 | = | 7.2 | nM | 8.14 | Antiproliferative activity against human NCI-H3122 cells after 72 hrs by SRB or ... | 29288940 |
| ALK tyrosine kinase receptor | IC50 | = | 14.0 | nM | 7.85 | Inhibition of recombinant ALK L1196M mutant (unknown origin) using poly (Glu,Tyr... | 29288940 |
| ALK tyrosine kinase receptor | IC50 | = | 15.5 | nM | 7.81 | Inhibition of recombinant ALK G1202R mutant (unknown origin) using poly (Glu,Tyr... | 29288940 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29288940 | 10.1016/j.ejmech.2017.12.060 | ALK tyrosine kinase receptor | 3 |
| 29288940 | 10.1016/j.ejmech.2017.12.060 | NCI-H3122 | 1 |
Data from ChEMBL 36 via Core Engine