Compound Detail
CHEMBL4853979
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Basic Information
| ChEMBL ID | CHEMBL4853979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLJVGMZPVZAMEK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
11
Publications
0
Known Names
Molecular Properties
404.4
MW (Da)
2.84
ALogP
5
HBA
1
HBD
84.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.54 | 6.54 | 288.0 | 1 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | IC50 | 6.39 | 6.39 | 407.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11039.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4900.96 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 3518.02 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2592.01 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 11.0 | % | Macaca fascicularis |
| CL | 10.0 | mL.min-1.kg-1 | Homo sapiens |
| CL | 11.0 | % | Rattus norvegicus |
| F | 73.0 | % | Macaca fascicularis |
| F | 17.0 | % | Rattus norvegicus |
| F | 17.0 | % | Macaca fascicularis |
| T1/2 | 1.1 | hr | Rattus norvegicus |
| T1/2 | 2.1 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 20.0 | nM | 7.7 | Inhibition of phosphorylated FGFR2alpha in human KATO III stomach cancer cell li... | 34269576 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 288.0 | nM | 6.54 | Inhibition of VEGFR2 (unknown origin) incubated for 90 mins in presence of ATP b... | 34269576 |
| Mast/stem cell growth factor receptor Kit | IC50 | = | 407.0 | nM | 6.39 | Inhibition of c-KIT (unknown origin) incubated for 90 mins in presence of ATP by... | 34269576 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34269576 | 10.1021/acs.jmedchem.1c00713 | ADMET | 15 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Cytochrome P450 3A4 | 2 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Unchecked | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | No relevant target | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Cytochrome P450 1A2 | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Cytochrome P450 2C9 | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Cytochrome P450 2C19 | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Cytochrome P450 2D6 | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Vascular endothelial growth factor receptor 2 | 1 |
| 34269576 | 10.1021/acs.jmedchem.1c00713 | Mast/stem cell growth factor receptor Kit | 1 |
Data from ChEMBL 36 via Core Engine