Compound Detail
CHEMBL3125884
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N#Cc1c(Oc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)ccc2nc(NC(=O)C3CC3)sc12
Basic Information
| ChEMBL ID | CHEMBL3125884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGQACLBERKFVLV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
6.97
ALogP
6
HBA
3
HBD
116.1
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.75 | 7.355 | 18.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.431 | ug.hr/kg | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 18.0 | nM | 7.75 | Inhibition of N-terminal FLAG-tagged recombinant BRAF V600E mutant (unknown orig... | 23906342 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 110.0 | nM | 6.96 | Inhibition of BRAF V600E mutant in human HT-29 cells assessed as phosphorylation... | 23906342 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 330.0 | nM | 6.48 | Inhibition of VEGFR2 (unknown origin) using biotinylated poly-GluTyr (4:1) as su... | 23906342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23906342 | 10.1021/jm400778d | Serine/threonine-protein kinase B-raf | 2 |
| 23906342 | 10.1021/jm400778d | Mus musculus | 1 |
| 23906342 | 10.1021/jm400778d | Unchecked | 1 |
| 23906342 | 10.1021/jm400778d | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine