Compound Detail
CHEMBL4439424
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CN1CCN(Cc2ccc(NC(=O)CCSc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL4439424 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDEAKWSKOGAXIJ-JXMROGBWSA-N |
1
Targets
4
Activities
1
Assay Types
26
PK Parameters
20
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
6.02
ALogP
6
HBA
2
HBD
77.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 9.7 | 8.9675 | 0.2 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 147.5 | ng.hr.mL-1 | Mus musculus |
| AUC | 224.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 160.1 | ng.hr.mL-1 | Mus musculus |
| AUC | 230.3 | ng.hr.mL-1 | Mus musculus |
| AUC | 192.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 209.6 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 201.7 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 265.7 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 903.6 | nM | Mus musculus |
| Cmax | 151.03 | nM | Mus musculus |
| Cmax | 2185.37 | nM | Rattus norvegicus |
| Cmax | 83.69 | nM | Rattus norvegicus |
| F | 14.4 | % | Mus musculus |
| F | 10.9 | % | Rattus norvegicus |
| T1/2 | 5.0 | hr | Mus musculus |
| T1/2 | 2.0 | hr | Mus musculus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
| Tmax | 0.03 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 0.02 | hr | Rattus norvegicus |
| Tmax | 3.3 | hr | Rattus norvegicus |
| Vd | 45.3 | L.kg-1 | Mus musculus |
| Vd | 124.9 | L.kg-1 | Mus musculus |
| Vd | 17.7 | L.kg-1 | Rattus norvegicus |
| Vd | 139.1 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of inactive wild type His-tagged ABL T315I mutant (229 to 500 residue... | 30317026 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of active wild type His-tagged ABL T315I mutant (229 to 500 residues)... | 30317026 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of inactive wild type His-tagged ABL (229 to 500 residues) (unknown o... | 30317026 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of active wild type His-tagged ABL (229 to 500 residues) (unknown ori... | 30317026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30317026 | 10.1016/j.ejmech.2018.10.007 | ADMET | 36 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Bcr/Abl fusion protein | 28 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | BaF3 | 9 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Tyrosine-protein kinase ABL1 | 6 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | K562 | 4 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | KU812 cell line | 4 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | MEG-01 | 4 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Platelet-derived growth factor receptor alpha | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Platelet-derived growth factor receptor beta | 1 |
| 32949955 | 10.1016/j.ejmech.2020.112744 | Vascular endothelial growth factor receptor 2 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Receptor-type tyrosine-protein kinase FLT3 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Fibroblast growth factor receptor 1 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Fibroblast growth factor receptor 2 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Fibroblast growth factor receptor 3 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Fibroblast growth factor receptor 4 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Ephrin type-A receptor 1 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Vascular endothelial growth factor receptor 1 | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 30317026 | 10.1016/j.ejmech.2018.10.007 | Macrophage colony-stimulating factor 1 receptor | 1 |
Data from ChEMBL 36 via Core Engine