Compound Detail
CHEMBL385956
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Basic Information
| ChEMBL ID | CHEMBL385956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTUPONJUVMCVCW-UHFFFAOYSA-N |
5
Targets
8
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
5.86
ALogP
5
HBA
2
HBD
79.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 9.34 | 8.58 | 0.5 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 8.44 | 8.42 | 3.6 | 2 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 8.4 | 8.39 | 4.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 16.0 | % | Rattus norvegicus |
| T1/2 | 1.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 0.46 | nM | 9.34 | Inhibition of recombinant Braf V600E mutant | 19764794 |
| Tyrosine-protein kinase Lck | IC50 | = | 3.5 | nM | 8.46 | Inhibition of LCK | 19764794 |
| Angiopoietin-1 receptor | IC50 | = | 3.6 | nM | 8.44 | Inhibition of Tie2 | 19764794 |
| Angiopoietin-1 receptor | IC50 | = | 4.0 | nM | 8.4 | Inhibition of Tie2 by HTRF assay | 17253678 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of KDR by HTRF assay | 17253678 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 4.2 | nM | 8.38 | Inhibition of KDR | 19764794 |
| Mitogen-activated protein kinase 14 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of p38alpha | 19764794 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 15.0 | nM | 7.82 | Inhibition of Braf in human A375 cells assessed as inhibition of ERK phosphoryla... | 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 |
| 17253678 | 10.1021/jm061107l | Angiopoietin-1 receptor | 1 |
| 17253678 | 10.1021/jm061107l | Vascular endothelial growth factor receptor 2 | 1 |
| 17253678 | 10.1021/jm061107l | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 17253678 | 10.1021/jm061107l | Mast/stem cell growth factor receptor Kit | 1 |
| 17253678 | 10.1021/jm061107l | Tyrosine-protein kinase Lck | 1 |
| 17253678 | 10.1021/jm061107l | Tyrosine-protein kinase Lyn | 1 |
| 17253678 | 10.1021/jm061107l | Ephrin type-B receptor 4 | 1 |
| 17253678 | 10.1021/jm061107l | Mitogen-activated protein kinase 14 | 1 |
| 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