Compound Detail
CHEMBL1836853
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Basic Information
| ChEMBL ID | CHEMBL1836853 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOGMREBBHKGEMT-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
15
PK Parameters
8
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
2.36
ALogP
7
HBA
3
HBD
103.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein-tyrosine kinase 6 CHEMBL4601 | IC50 | 8.0 | 7.635 | 10.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7189.7 | ng.hr.mL-1 | Mus musculus |
| AUC | 42.05 | ng.hr.mL-1 | Mus musculus |
| AUC | 588.63 | ng.hr.mL-1 | Mus musculus |
| AUC | 3405.64 | ng.hr.mL-1 | Mus musculus |
| CL | 2.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 5.3 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| Cmax | 17900.0 | nM | Mus musculus |
| Cmax | 40.0 | nM | Mus musculus |
| Cmax | 420.0 | nM | Mus musculus |
| Cmax | 1600.0 | nM | Mus musculus |
| F | 5.8 | % | Rattus norvegicus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 6.0 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein-tyrosine kinase 6 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of BRK pretreated for 30 mins by microplate reader | 21855335 |
| Protein-tyrosine kinase 6 | IC50 | = | 54.0 | nM | 7.27 | Inhibition of phosphorylation of SAM68 in 293 WT-PTK6 cells after 3 hrs | 21855335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Mus musculus | 12 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Protein-tyrosine kinase 6 | 2 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Hepatocyte | 2 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Aurora kinase B | 1 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Tyrosine-protein kinase Lck | 1 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Caco-2 | 1 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | ADMET | 1 |
| 21855335 | 10.1016/j.bmcl.2011.07.101 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine