Compound Detail
CHEMBL2064664
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COCCNC1CCc2cc(Nc3ncc(Cl)c(N[C@H]4[C@@H](C(N)=O)[C@@H]5C=C[C@H]4C5)n3)c(OC)cc2CC1
Basic Information
| ChEMBL ID | CHEMBL2064664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCMYEOULBFYWEU-WAWLPEEXSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.1
MW (Da)
3.45
ALogP
8
HBA
4
HBD
123.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.4 | 7.7375 | 4.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PL... | 22564207 |
| ALK tyrosine kinase receptor | IC50 | = | 11.0 | nM | 7.96 | Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PL... | 22564207 |
| ALK tyrosine kinase receptor | IC50 | = | 40.0 | nM | 7.4 | Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs... | 22564207 |
| ALK tyrosine kinase receptor | IC50 | = | 65.0 | nM | 7.19 | Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs... | 22564207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22564207 | 10.1021/jm201550q | ALK tyrosine kinase receptor | 4 |
| 22564207 | 10.1021/jm201550q | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine