Compound Detail
CHEMBL427202
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Basic Information
| ChEMBL ID | CHEMBL427202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCWUXEGQKLTGDX-NSHDSACASA-N |
4
Targets
7
Activities
1
Assay Types
11
PK Parameters
13
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
3.52
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.7 | 7.55 | 20.0 | 2 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 6.16 | 6.0833 | 687.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 54075.48 | ng.hr.mL-1 | Mus musculus |
| AUC | 7200.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2700.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 400.0 | ng.hr.mL-1 | Homo sapiens |
| Cmax | 56000.0 | nM | Mus musculus |
| Cmax | 7019.82 | nM | Rattus norvegicus |
| Cmax | 1349.96 | nM | Macaca fascicularis |
| Cmax | 135.0 | nM | Homo sapiens |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Tmax | 4.0 | hr | Macaca fascicularis |
| Tmax | 5.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant VEGFR-2 (unknown origin) | 22983304 |
| Fibroblast growth factor receptor 1 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of recombinant FGFR-1 (unknown origin) | 22983304 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 40.0 | nM | 7.4 | Inhibitory activity against VEGFR2 | 16570908 |
| HUVEC | IC50 | = | 687.0 | nM | 6.16 | Inhibition of VEGF-stimulated HUVEC cell proliferation assessed as 5-bromo-2-deo... | 22983304 |
| HUVEC | IC50 | = | 807.0 | nM | 6.09 | Inhibition of VEGF/FGF-stimulated HUVEC cell proliferation assessed as 5-bromo-2... | 22983304 |
| HUVEC | IC50 | = | 1011.0 | nM | 6.0 | Inhibition of FGF-stimulated HUVEC cell proliferation assessed as 5-bromo-2-deox... | 22983304 |
| Cytochrome P450 3A4 | IC50 | = | 4000.0 | nM | 5.4 | Inhibitory activity against CYP3A4 | 16570908 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22983304 | 10.1124/dmd.112.047340 | Liver microsome | 6 |
| 22983304 | 10.1124/dmd.112.047340 | ADMET | 5 |
| 22983304 | 10.1124/dmd.112.047340 | Liver cytosol | 4 |
| 22983304 | 10.1124/dmd.112.047340 | Rattus norvegicus | 3 |
| 22983304 | 10.1124/dmd.112.047340 | Cynomolgus monkey | 3 |
| 22983304 | 10.1124/dmd.112.047340 | Homo sapiens | 3 |
| 22983304 | 10.1124/dmd.112.047340 | HUVEC | 3 |
| 16570908 | 10.1021/jm051106d | Mus musculus | 2 |
| 16570908 | 10.1021/jm051106d | Vascular endothelial growth factor receptor 2 | 1 |
| 16570908 | 10.1021/jm051106d | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16570908 | 10.1021/jm051106d | Cytochrome P450 3A4 | 1 |
| 22983304 | 10.1124/dmd.112.047340 | Vascular endothelial growth factor receptor 2 | 1 |
| 22983304 | 10.1124/dmd.112.047340 | Fibroblast growth factor receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine