Compound Detail
CHEMBL3133751
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COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OCCCN1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL3133751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHZQGPLDTLQICR-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
631.1
MW (Da)
6.80
ALogP
8
HBA
3
HBD
109.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.54 | 6.54 | 285.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.43 | 6.35 | 371.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay | - |
| Epidermal growth factor receptor | IC50 | = | 285.0 | nM | 6.54 | Inhibition of EGFR (unknown origin) after 1 hr by Caliper mobility shift assay | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 371.0 | nM | 6.43 | Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assa... | - |
| Serine/threonine-protein kinase B-raf | IC50 | = | 539.0 | nM | 6.27 | Inhibition of BRAF (unknown origin) after 1 hr by LanthaScreen assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00096F | Vascular endothelial growth factor receptor 2 | 2 |
| - | 10.1039/C3MD00096F | Serine/threonine-protein kinase B-raf | 2 |
| - | 10.1039/C3MD00096F | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine