Compound Detail
CHEMBL4515912
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COc1cc(O)c2c(c1)-c1cccc(c1)[C@H](O)[C@@H](O)C(=O)CCC[C@H](C)OC2=O
Basic Information
| ChEMBL ID | CHEMBL4515912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | REIUSODTVBSVPQ-ALHNEKMOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
400.4
MW (Da)
2.76
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.63
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 3 | IC50 | = | 190.0 | nM | 6.72 | Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-A... | 31513411 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of human FLT3 using EAIYAAPFAKKK substrate and [gamma-33P]-ATP by rad... | 31513411 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 940.0 | nM | 6.03 | Inhibition of human VEGFR2 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-A... | 31513411 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31513411 | 10.1021/acs.jmedchem.9b01025 | Vascular endothelial growth factor receptor 2 | 2 |
| 31513411 | 10.1021/acs.jmedchem.9b01025 | Vascular endothelial growth factor receptor 3 | 2 |
| 31513411 | 10.1021/acs.jmedchem.9b01025 | Receptor-type tyrosine-protein kinase FLT3 | 2 |
| 31513411 | 10.1021/acs.jmedchem.9b01025 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine