Compound Detail
CHEMBL3891895
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Cc1cc(C(=O)Nc2cccc(C(=O)c3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)c2)n(C)n1
Basic Information
| ChEMBL ID | CHEMBL3891895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTYKIQPZILZZIK-ZRDIBKRKSA-N |
3
Targets
5
Activities
2
Assay Types
3
PK Parameters
0
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
4.65
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.22
IC50 2 meas. best 9.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Ki | 10.22 | 10.22 | 0.1 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.57 | 9.08 | 0.3 | 2 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | Ki | 7.05 | 7.05 | 90.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4150.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1872.39 | nM | Mus musculus |
| T1/2 | 5.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | Ki | = | 0.06 | nM | 10.22 | Inhibition of unphosphorylated human 50 residues truncated cytoplasmic domain of... | - |
| NON-PROTEIN TARGET | IC50 | = | 0.27 | nM | 9.57 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
| NON-PROTEIN TARGET | IC50 | = | 2.6 | nM | 8.59 | Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... | - |
| Fibroblast growth factor receptor 1 | Ki | = | 90.0 | nM | 7.05 | Inhibition of human phosphorylated FGFR1 L457V/C488A/C584S mutant expressed in b... | - |
Data from ChEMBL 36 via Core Engine