Compound Detail
CHEMBL5592453
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COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)CCN2C(=O)CN1CCOCC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5592453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVDJHTYIWQIOCA-ZIADKAODSA-N |
3
Targets
4
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
3.63
ALogP
7
HBA
2
HBD
100.2
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Platelet-derived growth factor receptor beta CHEMBL1913 | IC50 | 7.6 | 7.3 | 25.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6406.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 17.67 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 68.0 | % | Rattus norvegicus |
| F | 68.0 | % | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
| T1/2 | 4.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Platelet-derived growth factor receptor beta | IC50 | = | 25.0 | nM | 7.6 | Inhibition of PDGFRbeta (unknown origin) by enzymatic assay | 37683364 |
| Platelet-derived growth factor receptor beta | IC50 | = | 100.0 | nM | 7.0 | Inhibition of glutathione S-transferase fused PDGFbetaR (unknown origin) in 3T3 ... | 37683364 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of VEGFR2 (unknown origin) | 37683364 |
| Fibroblast growth factor receptor 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of FGFR1 (unknown origin) | 37683364 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37683364 | 10.1016/j.ejmech.2023.115762 | ADMET | 6 |
| 37683364 | 10.1016/j.ejmech.2023.115762 | Platelet-derived growth factor receptor beta | 2 |
| 37683364 | 10.1016/j.ejmech.2023.115762 | Fibroblast growth factor receptor 1 | 1 |
| 37683364 | 10.1016/j.ejmech.2023.115762 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine