Compound Detail
CHEMBL576985
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CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL576985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEUIDIRYOPOAPU-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
8
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
6.17
ALogP
6
HBA
3
HBD
91.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.68 | 7.625 | 21.0 | 2 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.83 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 55.0 | % | Rattus norvegicus |
| T1/2 | 4.8 | 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 | = | 21.0 | nM | 7.68 | Inhibition of recombinant Braf V600E mutant | 19764794 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 27.0 | nM | 7.57 | Inhibition of Braf in human A375 cells assessed as inhibition of ERK phosphoryla... | 19764794 |
| Mitogen-activated protein kinase 14 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of p38alpha | 19764794 |
| Tyrosine-protein kinase Lck | IC50 | = | 78.0 | nM | 7.11 | Inhibition of LCK | 19764794 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 240.0 | nM | 6.62 | 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