Compound Detail
CHEMBL3286829
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Basic Information
| ChEMBL ID | CHEMBL3286829 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBEYSILWLYDNSN-GFCCVEGCSA-N |
2
Targets
2
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
421.5
MW (Da)
3.81
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.24
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BDNF/NT-3 growth factors receptor CHEMBL4898 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.6 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BDNF/NT-3 growth factors receptor | Ki | = | 0.4 | nM | 9.4 | Inhibition of TRKB (unknown origin) by off-chip mobility shift assay | 24819116 |
| ALK tyrosine kinase receptor | IC50 | = | 5.8 | nM | 8.24 | Inhibition of human EML4-fused ALK L1196M mutant expressed in mouse NIH-3T3 cell... | 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