Compound Detail
CHEMBL4172048
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COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
Basic Information
| ChEMBL ID | CHEMBL4172048 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZEIXJGKKRHVRP-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
653.1
MW (Da)
5.78
ALogP
10
HBA
6
HBD
174.8
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 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.82 | 8.41 | 1.5 | 3 |
| NCI-H3122 CHEMBL4296475 | IC50 | 7.0 | 7.0 | 99.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 1.5 | nM | 8.82 | Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as subst... | 29288940 |
| ALK tyrosine kinase receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of recombinant ALK L1196M mutant (unknown origin) using poly (Glu,Tyr... | 29288940 |
| ALK tyrosine kinase receptor | IC50 | = | 7.8 | nM | 8.11 | Inhibition of recombinant ALK G1202R mutant (unknown origin) using poly (Glu,Tyr... | 29288940 |
| NCI-H3122 | IC50 | = | 99.0 | nM | 7.0 | Antiproliferative activity against human NCI-H3122 cells after 72 hrs by SRB or ... | 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