Compound Detail
CHEMBL3125881
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CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3CO)c2)c1
Basic Information
| ChEMBL ID | CHEMBL3125881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBVMCGIRDDFDDN-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
5.98
ALogP
7
HBA
3
HBD
124.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.62 | 7.195 | 24.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vascular endothelial growth factor receptor 2 | IC50 | = | 7.4 | nM | 8.13 | Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as su... | 23906342 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 24.0 | nM | 7.62 | Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown orig... | 23906342 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 170.0 | nM | 6.77 | Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation... | 23906342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23906342 | 10.1021/jm400778d | Serine/threonine-protein kinase B-raf | 2 |
| 23906342 | 10.1021/jm400778d | Unchecked | 1 |
| 23906342 | 10.1021/jm400778d | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine