Compound Detail
CHEMBL569882
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Basic Information
| ChEMBL ID | CHEMBL569882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRKUZTPMEBRBGD-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
5.97
ALogP
7
HBA
2
HBD
80.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.66 | 7.41 | 22.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 30.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 24.0 | % | Rattus norvegicus |
| T1/2 | 3.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase Lck | IC50 | = | 21.0 | nM | 7.68 | Inhibition of LCK | 19764794 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 22.0 | nM | 7.66 | Inhibition of Braf in human A375 cells assessed as inhibition of ERK phosphoryla... | 19764794 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 70.0 | nM | 7.16 | Inhibition of recombinant Braf V600E mutant | 19764794 |
| Mitogen-activated protein kinase 14 | IC50 | = | 110.0 | nM | 6.96 | Inhibition of p38alpha | 19764794 |
| Angiopoietin-1 receptor | IC50 | = | 200.0 | nM | 6.7 | Inhibition of Tie2 | 19764794 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of KDR | 19764794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19764794 | 10.1021/jm901081g | A-375 | 4 |
| 19764794 | 10.1021/jm901081g | Rattus norvegicus | 4 |
| 19764794 | 10.1021/jm901081g | Mus musculus | 3 |
| 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