Compound Detail
CHEMBL5177815
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COc1cc(OC)c(Cl)c(CCc2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)n[nH]2)c1Cl
Basic Information
| ChEMBL ID | CHEMBL5177815 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUVVCRLMPWOMJX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
4.81
ALogP
6
HBA
2
HBD
82.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 9.2 | 9.2 | 0.6 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.37 | 7.37 | 43.2 | 1 |
| SNU-16 CHEMBL613529 | IC50 | 7.15 | 7.15 | 71.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 170.4 | ng.hr.mL-1 | Mus musculus |
| Cmax | 333.73 | nM | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 | IC50 | = | 0.63 | nM | 9.2 | Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues... | 33199155 |
| Fibroblast growth factor receptor 1 | IC50 | = | 0.79 | nM | 9.1 | Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues... | 33199155 |
| Fibroblast growth factor receptor 3 | IC50 | = | 3.46 | nM | 8.46 | Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues... | 33199155 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 43.16 | nM | 7.37 | Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues)... | 33199155 |
| SNU-16 | IC50 | = | 71.42 | nM | 7.15 | Antiproliferative activity against human SNU-16 cells overexpressing FGFR2 asses... | 33199155 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33199155 | 10.1016/j.ejmech.2020.112990 | ADMET | 3 |
| 33199155 | 10.1016/j.ejmech.2020.112990 | Fibroblast growth factor receptor 1 | 1 |
| 33199155 | 10.1016/j.ejmech.2020.112990 | Fibroblast growth factor receptor 2 | 1 |
| 33199155 | 10.1016/j.ejmech.2020.112990 | Fibroblast growth factor receptor 3 | 1 |
| 33199155 | 10.1016/j.ejmech.2020.112990 | Vascular endothelial growth factor receptor 2 | 1 |
| 33199155 | 10.1016/j.ejmech.2020.112990 | SNU-16 | 1 |
Data from ChEMBL 36 via Core Engine