Compound Detail
CHEMBL568138
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Basic Information
| ChEMBL ID | CHEMBL568138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPSHYRRSRHVRRE-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
7
PK Parameters
7
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
3.63
ALogP
8
HBA
1
HBD
90.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Ki 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 8.52 | 8.41 | 3.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 31100.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 53.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 47.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 49.0 | mL.min-1.g-1 | Mus musculus |
| CL | 0.7167 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 62.0 | % | Rattus norvegicus |
| T1/2 | 3.84 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatocyte growth factor receptor | IC50 | = | 3.0 | nM | 8.52 | Inhibition of HGF-mediated human c-Met autophosphorylation expressed in human PC... | 19819693 |
| Hepatocyte growth factor receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of c-Met by HTRF assay | 19819693 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 200.0 | nM | 6.7 | Inhibition of human ERG | 19819693 |
| Cytochrome P450 3A4 | IC50 | = | 29000.0 | nM | 4.54 | Inhibition of human CYP3A4 in human liver microsomes preincubated with NADPH | 19819693 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19819693 | 10.1016/j.bmcl.2009.09.096 | Rattus norvegicus | 5 |
| 19819693 | 10.1016/j.bmcl.2009.09.096 | Cytochrome P450 3A4 | 3 |
| 19819693 | 10.1016/j.bmcl.2009.09.096 | Plasma | 3 |
| 19819693 | 10.1016/j.bmcl.2009.09.096 | Hepatocyte growth factor receptor | 2 |
| 19819693 | 10.1016/j.bmcl.2009.09.096 | Liver microsomes | 2 |
| 19819693 | 10.1016/j.bmcl.2009.09.096 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 19819693 | 10.1016/j.bmcl.2009.09.096 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine