Compound Detail
CHEMBL3426917
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[2H]C([2H])([2H])Oc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC([2H])([2H])[2H]
Basic Information
| ChEMBL ID | CHEMBL3426917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPMVMDHWKHCIDT-XERRXZQWSA-N |
| Parent Compound | CHEMBL1289494 |
| Active Moiety | CHEMBL1289494 |
5
Targets
5
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
454.9
MW (Da)
5.64
ALogP
7
HBA
2
HBD
107.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Platelet-derived growth factor receptor alpha CHEMBL2007 | IC50 | 8.49 | 8.49 | 3.3 | 1 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | IC50 | 8.34 | 8.34 | 4.5 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
| Ephrin type-B receptor 2 CHEMBL3290 | IC50 | 7.57 | 7.57 | 26.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 73934.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 69652.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 8743.16 | nM | Rattus norvegicus |
| MRT | 15.8 | hr | Rattus norvegicus |
| T1/2 | 11.1 | hr | Rattus norvegicus |
| Tmax | 5.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 2.38 | nM | 8.62 | Inhibition of recombinant VEGFR2 (unknown origin) by cell-free assay | 25908516 |
| Platelet-derived growth factor receptor alpha | IC50 | = | 3.26 | nM | 8.49 | Inhibition of recombinant PDGFRalpha (unknown origin) by cell-free assay | 25908516 |
| Vascular endothelial growth factor receptor 3 | IC50 | = | 4.55 | nM | 8.34 | Inhibition of recombinant VEGFR3 (unknown origin) by cell-free assay | 25908516 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 11.2 | nM | 7.95 | Inhibition of recombinant VEGFR1 (unknown origin) by cell-free assay | 25908516 |
| Ephrin type-B receptor 2 | IC50 | = | 26.8 | nM | 7.57 | Inhibition of recombinant EphB2 (unknown origin) by cell-free assay | 25908516 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25908516 | 10.1016/j.bmcl.2015.03.088 | Rattus norvegicus | 6 |
| 25908516 | 10.1016/j.bmcl.2015.03.088 | Ephrin type-B receptor 2 | 1 |
| 25908516 | 10.1016/j.bmcl.2015.03.088 | Platelet-derived growth factor receptor alpha | 1 |
| 25908516 | 10.1016/j.bmcl.2015.03.088 | Vascular endothelial growth factor receptor 3 | 1 |
| 25908516 | 10.1016/j.bmcl.2015.03.088 | Vascular endothelial growth factor receptor 2 | 1 |
| 25908516 | 10.1016/j.bmcl.2015.03.088 | Vascular endothelial growth factor receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine