Compound Detail
CHEMBL500422
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Basic Information
| ChEMBL ID | CHEMBL500422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KNZBNTANJVZDOL-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
499.5
MW (Da)
4.42
ALogP
6
HBA
3
HBD
119.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.3 | 8.3 | 5.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 42455.8 | ng.hr.mL-1 | Mus musculus |
| Cmax | 16000.0 | nM | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of Met kinase | 18479916 |
| Hepatocyte growth factor receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human c-MET | 21641696 |
| NON-PROTEIN TARGET | IC50 | = | 40.0 | nM | 7.4 | Antiproliferative activity against human GTL16 cells | 18479916 |
| Cytochrome P450 3A4 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of human CYP3A4 | 18479916 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18479916 | 10.1016/j.bmcl.2008.04.047 | Mus musculus | 3 |
| 18479916 | 10.1016/j.bmcl.2008.04.047 | NON-PROTEIN TARGET | 2 |
| 18479916 | 10.1016/j.bmcl.2008.04.047 | Plasma | 1 |
| 18479916 | 10.1016/j.bmcl.2008.04.047 | Hepatocyte growth factor receptor | 1 |
| 18479916 | 10.1016/j.bmcl.2008.04.047 | Cytochrome P450 3A4 | 1 |
| 18479916 | 10.1016/j.bmcl.2008.04.047 | Liver microsomes | 1 |
| 18479916 | 10.1016/j.bmcl.2008.04.047 | ADMET | 1 |
| 21641696 | 10.1016/j.ejmech.2011.05.031 | Hepatocyte growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine