Compound Detail
CHEMBL5517879
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COc1ccc(C2CC(c3ccc(Cl)cc3Cl)=NN2c2nc(C)c(C(=O)Nc3ccccc3)s2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5517879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNNSSBQMMYYCQL-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
567.5
MW (Da)
7.38
ALogP
7
HBA
1
HBD
76.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.49 | 7.49 | 32.5 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.54 | 5.54 | 2920.0 | 1 |
| NCI-H1650 CHEMBL1075518 | IC50 | 5.45 | 5.45 | 3540.0 | 1 |
| NCI-H441 CHEMBL1075542 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.36 | 5.36 | 4410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 32.5 | nM | 7.49 | Inhibition of EGFR (unknown origin) | 38728867 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of VEGFR2 (unknown origin) by kinase profiling assay | 38728867 |
| A549 | IC50 | = | 2920.0 | nM | 5.54 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 38728867 |
| NCI-H1650 | IC50 | = | 3540.0 | nM | 5.45 | Antiproliferative activity against human NCI-H1650 cells assessed as reduction i... | 38728867 |
| NCI-H441 | IC50 | = | 3800.0 | nM | 5.42 | Antiproliferative activity against human NCI-H441 cells assessed as reduction in... | 38728867 |
| NCI-H1975 | IC50 | = | 4410.0 | nM | 5.36 | Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... | 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 | A549 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | NCI-H441 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | NCI-H1650 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | NCI-H1975 | 1 |
| 38728867 | 10.1016/j.ejmech.2024.116472 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine