Compound Detail
CHEMBL5400860
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COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL5400860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKWJIINNTXDWNN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
624.1
MW (Da)
8.26
ALogP
7
HBA
2
HBD
97.8
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 9.44 | 9.44 | 0.4 | 1 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | IC50 | 8.91 | 8.91 | 1.2 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 0.36 | nM | 9.44 | Inhibition of VEGFR2 (unknown origin) | 37429211 |
| Vascular endothelial growth factor receptor 3 | IC50 | = | 1.23 | nM | 8.91 | Inhibition of VEGFR3 (unknown origin) | 37429211 |
| Vascular endothelial growth factor receptor 1 | IC50 | = | 3.12 | nM | 8.51 | Inhibition of VEGFR1 (unknown origin) | 37429211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37429211 | 10.1016/j.bmc.2023.117404 | Unchecked | 2 |
| 37429211 | 10.1016/j.bmc.2023.117404 | Vascular endothelial growth factor receptor 1 | 1 |
| 37429211 | 10.1016/j.bmc.2023.117404 | Vascular endothelial growth factor receptor 2 | 1 |
| 37429211 | 10.1016/j.bmc.2023.117404 | Vascular endothelial growth factor receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine