Compound Detail
CHEMBL5173892
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COc1cc(CCc2cc(-c3nc4ccc(N5C[C@@H](C)O[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5173892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QQZSRHQZWOITQR-CALCHBBNSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
4.37
ALogP
6
HBA
2
HBD
88.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 CHEMBL4142 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Fibroblast growth factor receptor 3 CHEMBL2742 | IC50 | 8.01 | 8.01 | 9.7 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.84 | 6.84 | 145.5 | 1 |
| SNU-16 CHEMBL613529 | IC50 | 6.65 | 6.65 | 223.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fibroblast growth factor receptor 2 | IC50 | = | 0.11 | nM | 9.96 | Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues... | 33199155 |
| Fibroblast growth factor receptor 1 | IC50 | = | 4.09 | nM | 8.39 | Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues... | 33199155 |
| Fibroblast growth factor receptor 3 | IC50 | = | 9.7 | nM | 8.01 | Inhibition of recombinant human N-terminal GST-tagged FGFR3 (436 to 806 residues... | 33199155 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 145.5 | nM | 6.84 | Inhibition of recombinant N-terminal GST-tagged human KDR (790 to 1356 residues)... | 33199155 |
| SNU-16 | IC50 | = | 223.0 | nM | 6.65 | 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 | 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