Compound Detail
CHEMBL3915607
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CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)c2ccc3c(/C=C/c4ccccn4)n[nH]c3c2)c1
Basic Information
| ChEMBL ID | CHEMBL3915607 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AMZNBJDLFWYTNW-ACCUITESSA-N |
3
Targets
6
Activities
2
Assay Types
6
PK Parameters
0
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
5.14
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.52
IC50 2 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.32 | 8.84 | 0.5 | 2 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 48998.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 92823.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 38674.61 | nM | Mus musculus |
| Cmax | 67570.4 | nM | Mus musculus |
| T1/2 | 3.4 | hr | Mus musculus |
| T1/2 | 2.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | Ki | = | 0.03 | nM | 10.52 | Inhibition of unphosphorylated human 50 residues truncated cytoplasmic domain of... | - |
| NON-PROTEIN TARGET | IC50 | = | 0.48 | nM | 9.32 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
| NON-PROTEIN TARGET | IC50 | = | 4.4 | nM | 8.36 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
| Fibroblast growth factor receptor 1 | Ki | = | 20.0 | nM | 7.7 | Inhibition of human phosphorylated FGFR1 L457V/C488A/C584S mutant expressed in b... | - |
Data from ChEMBL 36 via Core Engine