Compound Detail
CHEMBL2172322
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C=CCNS(=O)(=O)c1cccc(C(=O)/N=c2\[nH]c3cc(CN4CCCCC4)ccc3n2[C@H]2CC[C@@H](CO)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL2172322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWJAHJMKAARBCO-WZJNIGMMSA-N |
2
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
3.88
ALogP
6
HBA
3
HBD
119.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 8.3 | 7.81 | 5.0 | 2 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 5.23 | 5.23 | 5920.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 100.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 314.0 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ALK tyrosine kinase receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of ALK enzyme | 22734674 |
| ALK tyrosine kinase receptor | IC50 | = | 48.0 | nM | 7.32 | Inhibition of ALK Tyr1604 phosphorylation by cell based assay | 22734674 |
| Hepatocyte growth factor receptor | IC50 | = | 5920.0 | nM | 5.23 | Inhibition of c-Met enzyme | 22734674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22734674 | 10.1021/jm3005866 | Unchecked | 3 |
| 22734674 | 10.1021/jm3005866 | Liver microsomes | 2 |
| 22734674 | 10.1021/jm3005866 | ALK tyrosine kinase receptor | 2 |
| 22734674 | 10.1021/jm3005866 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine