Compound Detail
CHEMBL3577122
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Basic Information
| ChEMBL ID | CHEMBL3577122 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VEIJBVGMVKSNDC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.5
MW (Da)
4.59
ALogP
5
HBA
3
HBD
105.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.1 | 8.1 | 7.9 | 1 |
| A-375 CHEMBL613859 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.72 | 6.72 | 190.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 7.9 | nM | 8.1 | Inhibition of recombinant BRAF V600E mutant (unknown origin) assessed as ADP for... | 25965804 |
| A-375 | IC50 | = | 33.0 | nM | 7.48 | Antiproliferative activity against human A375 cells after 72 hrs by resazurin as... | 25965804 |
| HCT-116 | IC50 | = | 190.0 | nM | 6.72 | Antiproliferative activity against human HCT116 cells after 67 hrs by resazurin ... | 25965804 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 540.0 | nM | 6.27 | Inhibition of KDR (unknown origin) | 25965804 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25965804 | 10.1021/acs.jmedchem.5b00067 | Serine/threonine-protein kinase B-raf | 1 |
| 25965804 | 10.1021/acs.jmedchem.5b00067 | HCT-116 | 1 |
| 25965804 | 10.1021/acs.jmedchem.5b00067 | A-375 | 1 |
| 25965804 | 10.1021/acs.jmedchem.5b00067 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine