Compound Detail
CHEMBL565885
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Basic Information
| ChEMBL ID | CHEMBL565885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QLKGZBYGKCVLEX-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
468.0
MW (Da)
6.58
ALogP
7
HBA
3
HBD
87.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.46 | 7.355 | 35.0 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.833 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 100.0 | % | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 12.0 | nM | 7.92 | Inhibition of LCK | 19764794 |
| Angiopoietin-1 receptor | IC50 | = | 24.0 | nM | 7.62 | Inhibition of Tie2 | 19764794 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 35.0 | nM | 7.46 | Inhibition of Braf in human A375 cells assessed as inhibition of ERK phosphoryla... | 19764794 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 56.0 | nM | 7.25 | Inhibition of recombinant Braf V600E mutant | 19764794 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of KDR | 19764794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19764794 | 10.1021/jm901081g | Rattus norvegicus | 4 |
| 19764794 | 10.1021/jm901081g | Serine/threonine-protein kinase B-raf | 2 |
| 19764794 | 10.1021/jm901081g | Angiopoietin-1 receptor | 1 |
| 19764794 | 10.1021/jm901081g | Tyrosine-protein kinase Lck | 1 |
| 19764794 | 10.1021/jm901081g | Vascular endothelial growth factor receptor 2 | 1 |
| 19764794 | 10.1021/jm901081g | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine