Compound Detail
CHEMBL4516513
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O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c(F)c1)Nc1cc(C(F)(F)F)ccc1F
Basic Information
| ChEMBL ID | CHEMBL4516513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBXDKOSIYONZOF-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
661.6
MW (Da)
6.24
ALogP
9
HBA
2
HBD
116.3
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.56 | 6.56 | 275.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.16 | 6.16 | 699.9 | 1 |
| L02 CHEMBL4296457 | IC50 | 6.1 | 6.1 | 800.7 | 1 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 5.56 | 5.56 | 2750.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | IC50 | = | 1.5 | nM | 8.82 | Inhibition of VEGF-induced cell proliferation of HUVEC incubated for 72 hrs by b... | 31096155 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human N-terminal GST-tagged VEGFR2 cytoplasmic domain (790 to 1356... | 31096155 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 275.0 | nM | 6.56 | Test of Small Molecule Compounds for Inhibiting the Activity of C-RAF and B-RAF ... | - |
| HEK293 | IC50 | = | 699.9 | nM | 6.16 | Antiproliferative activity against HEK293 cells incubated for 72 hrs by by CCK8 ... | 31096155 |
| L02 | IC50 | = | 800.7 | nM | 6.1 | Antiproliferative activity against human LO2 cells incubated for 72 hrs by by CC... | 31096155 |
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 2750.0 | nM | 5.56 | Test of Small Molecule Compounds for Inhibiting the Activity of C-RAF and B-RAF ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31096155 | 10.1016/j.ejmech.2019.04.015 | Vascular endothelial growth factor receptor 2 | 1 |
| 31096155 | 10.1016/j.ejmech.2019.04.015 | HEK293 | 1 |
| 31096155 | 10.1016/j.ejmech.2019.04.015 | L02 | 1 |
| 31096155 | 10.1016/j.ejmech.2019.04.015 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine