Compound Detail
CHEMBL271984
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Basic Information
| ChEMBL ID | CHEMBL271984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNVQWFPDIYQCSF-UHFFFAOYSA-N |
9
Targets
11
Activities
1
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
4.30
ALogP
5
HBA
1
HBD
83.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 9.05 | 9.05 | 0.9 | 2 |
| HUVEC CHEMBL613979 | IC50 | 8.68 | 7.66 | 2.1 | 2 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 7.06 | 7.06 | 88.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Aurora kinase B CHEMBL2185 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Aurora kinase A CHEMBL4722 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 8450.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1498.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 3647.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1358.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 1460.16 | ng.hr.mL-1 | Mus musculus |
| AUC | 179.71 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.733 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 42.35 | mL.min-1.kg-1 | Mus musculus |
| CL | 1.717 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 12.97 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 4511.22 | nM | Rattus norvegicus |
| Cmax | 50.0 | nM | Rattus norvegicus |
| Cmax | 2377.14 | nM | Mus musculus |
| Cmax | 1239.32 | nM | Canis lupus familiaris |
| Cmax | 2801.82 | nM | Macaca fascicularis |
| Cmax | 1300.0 | nM | Mus musculus |
| F | 96.0 | % | Rattus norvegicus |
| F | 39.0 | % | Mus musculus |
| F | 73.0 | % | Canis lupus familiaris |
| F | 51.0 | % | Macaca fascicularis |
| MRT | 2.3 | hr | Mus musculus |
| MRT | 18.0 | hr | Canis lupus familiaris |
| MRT | 8.6 | hr | Macaca fascicularis |
| T1/2 | 6.0 | hr | Rattus norvegicus |
| T1/2 | 5.6 | hr | Mus musculus |
| T1/2 | 16.0 | hr | Canis lupus familiaris |
| T1/2 | 13.0 | hr | Macaca fascicularis |
| Tmax | 1.6 | hr | Rattus norvegicus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 0.75 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of KDR | 18324759 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 0.8913 | nM | 9.05 | Inhibition of human VEGFR2 after 60 mins | 19081278 |
| HUVEC | IC50 | = | 2.1 | nM | 8.68 | Inhibition of VEGF-induced proliferation of HUVEC | 18324759 |
| Tyrosine-protein kinase Lyn | IC50 | = | 88.0 | nM | 7.06 | Inhibition of Lyn | 18324759 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of Abl | 18324759 |
| Aurora kinase B | IC50 | = | 220.0 | nM | 6.66 | Inhibition of Aurora B | 18324759 |
| HUVEC | IC50 | = | 230.0 | nM | 6.64 | Inhibition of bFGF-induced proliferation of HUVEC | 18324759 |
| Tyrosine-protein kinase Lck | IC50 | = | 300.0 | nM | 6.52 | Inhibition of Lck | 18324759 |
| Aurora kinase A | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of Aurora A | 18324759 |
| Hepatocyte growth factor receptor | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of c-Met | 18324759 |
| Angiopoietin-1 receptor | IC50 | = | 25000.0 | nM | 4.6 | Inhibition of Tie2 | 18324759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18324759 | 10.1021/jm701098w | Mus musculus | 11 |
| 18324759 | 10.1021/jm701098w | Rattus norvegicus | 10 |
| 18324759 | 10.1021/jm701098w | Canis familiaris | 9 |
| 18324759 | 10.1021/jm701098w | Cynomolgus monkey | 8 |
| 18324759 | 10.1021/jm701098w | Liver microsomes | 8 |
| 18324759 | 10.1021/jm701098w | HT-29 | 6 |
| 18324759 | 10.1021/jm701098w | HUVEC | 3 |
| 18324759 | 10.1021/jm701098w | Plasma | 2 |
| 18324759 | 10.1021/jm701098w | Aurora kinase B | 1 |
| 18324759 | 10.1021/jm701098w | Aurora kinase A | 1 |
| 18324759 | 10.1021/jm701098w | Tyrosine-protein kinase Lck | 1 |
| 18324759 | 10.1021/jm701098w | No relevant target | 1 |
| 18324759 | 10.1021/jm701098w | Hepatocyte growth factor receptor | 1 |
| 18324759 | 10.1021/jm701098w | Vascular endothelial growth factor receptor 1 | 1 |
| 18324759 | 10.1021/jm701098w | Platelet-derived growth factor receptor alpha | 1 |
| 18324759 | 10.1021/jm701098w | Mast/stem cell growth factor receptor Kit | 1 |
| 18324759 | 10.1021/jm701098w | Macrophage colony-stimulating factor 1 receptor | 1 |
| 18324759 | 10.1021/jm701098w | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 19081278 | 10.1016/j.jmgm.2008.10.006 | Vascular endothelial growth factor receptor 2 | 1 |
| 18324759 | 10.1021/jm701098w | Angiopoietin-1 receptor | 1 |
Data from ChEMBL 36 via Core Engine