Compound Detail
CHEMBL195903
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CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(C(F)(F)S(C)(=O)=O)o4)c(C(C)C)c23)c(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL195903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAYFMVHYNQOQRQ-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
11
PK Parameters
13
Publications
0
Known Names
Molecular Properties
557.5
MW (Da)
3.31
ALogP
11
HBA
2
HBD
153.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor CHEMBL2095227 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.28 | 6.83 | 53.0 | 2 |
| Fibroblast growth factor receptor CHEMBL2095217 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 54299.53 | ng.hr.mL-1 | Mus musculus |
| AUC | 86410.95 | ng.hr.mL-1 | Mus musculus |
| CL | 1.53 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 23700.0 | nM | Mus musculus |
| Cmax | 27700.0 | nM | Mus musculus |
| F | 79.0 | % | Mus musculus |
| MRT | 4.9 | hr | Mus musculus |
| MRT | 5.2 | hr | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
| T1/2 | 3.6 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor | IC50 | = | 27.0 | nM | 7.57 | Inhibition of VEGF-stimulated human umbilical vein endothelial cell proliferatio... | 15943473 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of human vascular endothelial growth factor receptor 2 kinase activit... | 15943473 |
| Fibroblast growth factor receptor | IC50 | = | 130.0 | nM | 6.89 | Inhibition of FGF-stimulated human umbilical vein endothelial cell proliferation | 15943473 |
| Fibroblast growth factor receptor 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human fibroblast growth factor receptor 1 | 15943473 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 420.0 | nM | 6.38 | Inhibition of human vascular endothelial growth factor receptor 2 (Flk-1) | 15943473 |
| Tyrosine-protein kinase Lck | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of human p56 lck tyrosine kinase | 15943473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15943473 | 10.1021/jm0501275 | ADMET | 14 |
| 15943473 | 10.1021/jm0501275 | Mus musculus | 3 |
| 15943473 | 10.1021/jm0501275 | Vascular endothelial growth factor receptor 2 | 2 |
| 15943473 | 10.1021/jm0501275 | Tyrosine-protein kinase Lck | 1 |
| 15943473 | 10.1021/jm0501275 | Protein kinase C alpha type | 1 |
| 15943473 | 10.1021/jm0501275 | Cyclin-dependent kinase 2 | 1 |
| 15943473 | 10.1021/jm0501275 | Fibroblast growth factor receptor 1 | 1 |
| 15943473 | 10.1021/jm0501275 | Vascular endothelial growth factor receptor | 1 |
| 15943473 | 10.1021/jm0501275 | Fibroblast growth factor receptor | 1 |
| 15943473 | 10.1021/jm0501275 | Epidermal growth factor receptor | 1 |
| 15943473 | 10.1021/jm0501275 | Receptor tyrosine-protein kinase erbB-2 | 1 |
| 15943473 | 10.1021/jm0501275 | Platelet-derived growth factor receptor beta | 1 |
| 15943473 | 10.1021/jm0501275 | Insulin-like growth factor 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine