Compound Detail
CHEMBL2064722
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COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CCC(N1CCN(C)CC1)CC2
Basic Information
| ChEMBL ID | CHEMBL2064722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZNGMZVVNFDRTL-GYOSUJERSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.1
MW (Da)
3.46
ALogP
8
HBA
3
HBD
108.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.51 | 7.675 | 3.1 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 3.1 | nM | 8.51 | Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PL... | 22564207 |
| ALK tyrosine kinase receptor | IC50 | = | 16.2 | nM | 7.79 | Inhibition of human ALK cytoplasmic domain expressed in baculovirus using GST-PL... | 22564207 |
| ALK tyrosine kinase receptor | IC50 | = | 20.0 | nM | 7.7 | Inhibition of ALK tyrosine phosphorylation in human Karpas-299 cells after 2 hrs... | 22564207 |
| ALK tyrosine kinase receptor | IC50 | = | 200.0 | nM | 6.7 | 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