Compound Detail
CHEMBL3286832
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C[C@H]1Oc2nc(cnc2N)-c2c(nc3ccc(C#N)cn23)CN(C)C(=O)c2ccc(F)cc21
Basic Information
| ChEMBL ID | CHEMBL3286832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOENETCLMCOREY-GFCCVEGCSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
443.4
MW (Da)
3.11
ALogP
8
HBA
1
HBD
122.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.25
IC50 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | Ki | 9.25 | 9.25 | 0.6 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | Ki | 7.19 | 7.19 | 65.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.0 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | Ki | = | 0.56 | nM | 9.25 | Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 109... | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 45.0 | nM | 7.35 | Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cell... | 24819116 |
| BDNF/NT-3 growth factors receptor | Ki | = | 65.0 | nM | 7.19 | Inhibition of TRKB (unknown origin) by off-chip mobility shift assay | 24819116 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24819116 | 10.1021/jm500261q | ALK tyrosine kinase receptor | 2 |
| 24819116 | 10.1021/jm500261q | No relevant target | 1 |
| 24819116 | 10.1021/jm500261q | Liver microsome | 1 |
| 24819116 | 10.1021/jm500261q | MDCK | 1 |
| 24819116 | 10.1021/jm500261q | BDNF/NT-3 growth factors receptor | 1 |
| 24819116 | 10.1021/jm500261q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine