Compound Detail
CHEMBL5512476
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Basic Information
| ChEMBL ID | CHEMBL5512476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFJQEMHFEFSOPR-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
306.4
MW (Da)
3.41
ALogP
5
HBA
2
HBD
73.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 4.89 | 4.89 | 12790.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.74 | 4.74 | 18290.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.62 | 4.62 | 23720.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.51 | 4.51 | 31030.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 71.0 | nM | 7.15 | Inhibition of EGFR (unknown origin) | 38728867 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 98.0 | nM | 7.01 | Inhibition of VEGFR2 (unknown origin) | 38728867 |
| MCF7 | IC50 | = | 7800.0 | nM | 5.11 | Antiproliferative activity against human MCF7 cells | 38728867 |
| Caco-2 | IC50 | = | 12790.0 | nM | 4.89 | Antiproliferative activity against human Caco-2 cells | 38728867 |
| HepG2 | IC50 | = | 18290.0 | nM | 4.74 | Antiproliferative activity against human HepG2 cells | 38728867 |
| MDA-MB-231 | IC50 | = | 23720.0 | nM | 4.62 | Antiproliferative activity against human MDA-MB-231 cells | 38728867 |
| HCT-116 | IC50 | = | 31030.0 | nM | 4.51 | Antiproliferative activity against human HCT-116 cells | 38728867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38728867 | 10.1016/j.ejmech.2024.116472 | Vascular endothelial growth factor receptor 2 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | Epidermal growth factor receptor | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | HepG2 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | MCF7 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | HCT-116 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | MDA-MB-231 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine