Compound Detail
CHEMBL3215582
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Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3215582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONWNIWNJAJIPOS-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1197798 |
| Active Moiety | CHEMBL1197798 |
4
Targets
5
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names
Molecular Properties
478.9
MW (Da)
6.41
ALogP
7
HBA
3
HBD
104.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.8 | 8.77 | 1.6 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2734.0 | ng.hr.mL-1 | Mus musculus |
| CL | 0.19 | L/hr | Mus musculus |
| CL | 6.667 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 79.0 | % | Mus musculus |
| F | 80.0 | % | Rattus norvegicus |
| T1/2 | 3.3 | hr | Mus musculus |
| T1/2 | 3.5 | 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 | = | 1.6 | nM | 8.8 | Inhibition of recombinant Braf V600E mutant | 19764794 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 1.8 | nM | 8.74 | Inhibition of Braf in human A375 cells assessed as inhibition of ERK phosphoryla... | 19764794 |
| Tyrosine-protein kinase Lck | IC50 | = | 83.0 | nM | 7.08 | Inhibition of LCK | 19764794 |
| Angiopoietin-1 receptor | IC50 | = | 120.0 | nM | 6.92 | Inhibition of Tie2 | 19764794 |
| Vascular endothelial growth factor receptor 2 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of KDR | 19764794 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19764794 | 10.1021/jm901081g | Epidermal growth factor receptor | 10 |
| 19764794 | 10.1021/jm901081g | Tyrosine-protein kinase ABL1 | 9 |
| 19764794 | 10.1021/jm901081g | Mus musculus | 8 |
| 19764794 | 10.1021/jm901081g | Receptor-type tyrosine-protein kinase FLT3 | 5 |
| 19764794 | 10.1021/jm901081g | Mast/stem cell growth factor receptor Kit | 5 |
| 19764794 | 10.1021/jm901081g | Serine/threonine-protein kinase B-raf | 4 |
| 19764794 | 10.1021/jm901081g | Rattus norvegicus | 4 |
| 19764794 | 10.1021/jm901081g | Proto-oncogene tyrosine-protein kinase receptor Ret | 4 |
| 19764794 | 10.1021/jm901081g | A-375 | 4 |
| 19764794 | 10.1021/jm901081g | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 2 |
| 19764794 | 10.1021/jm901081g | Tyrosine-protein kinase Lck | 2 |
| 19764794 | 10.1021/jm901081g | Mitogen-activated protein kinase 14 | 2 |
| 19764794 | 10.1021/jm901081g | Myosin light chain kinase, smooth muscle | 2 |
| 19764794 | 10.1021/jm901081g | Tyrosine-protein kinase JAK1 | 2 |
| 19764794 | 10.1021/jm901081g | Unchecked | 2 |
| 19764794 | 10.1021/jm901081g | Mitogen-activated protein kinase kinase kinase kinase 5 | 2 |
| 19764794 | 10.1021/jm901081g | Vascular endothelial growth factor receptor 2 | 2 |
| 19764794 | 10.1021/jm901081g | Ribosomal protein S6 kinase alpha-1 | 2 |
| 19764794 | 10.1021/jm901081g | Activin receptor type-1 | 2 |
| 19764794 | 10.1021/jm901081g | Angiopoietin-1 receptor | 2 |
Data from ChEMBL 36 via Core Engine