Compound Detail
CHEMBL256101
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Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCC[N+]4([O-])CCCC4)cc3)nc12
Basic Information
| ChEMBL ID | CHEMBL256101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URNMUIDFWOJTPW-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
30
PK Parameters
8
Publications
0
Known Names
Molecular Properties
510.4
MW (Da)
6.54
ALogP
6
HBA
1
HBD
83.0
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 8.69 | 8.69 | 2.0 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| Tyrosine-protein kinase Yes CHEMBL2073 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Ephrin type-B receptor 4 CHEMBL5147 | Ki | 8.14 | 8.14 | 7.3 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | Ki | 7.93 | 7.93 | 11.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5350.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 6050.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6520.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4990.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1390.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1400.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 539.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 498.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1760.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 906.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 467.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 912.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1740.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 470.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 939.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 13400.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9310.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 881.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 13.8 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 17.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 143.02 | nM | Rattus norvegicus |
| Cmax | 335.01 | nM | Mus musculus |
| Cmax | 313.46 | nM | Rattus norvegicus |
| Cmax | 221.38 | nM | Mus musculus |
| F | 3.1 | % | Rattus norvegicus |
| F | 6.8 | % | Mus musculus |
| F | 1.6 | % | Rattus norvegicus |
| F | 3.5 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | Ki | = | 2.04 | nM | 8.69 | Inhibition of Abl by luminescence based kinase assay | 17371799 |
| Tyrosine-protein kinase Lyn | Ki | = | 4.19 | nM | 8.38 | Inhibition of Lyn by luminescence based kinase assay | 17371799 |
| Tyrosine-protein kinase Yes | Ki | = | 5.97 | nM | 8.22 | Inhibition of Yes by luminescence based kinase assay | 17371799 |
| Proto-oncogene tyrosine-protein kinase Src | Ki | = | 7.22 | nM | 8.14 | Inhibition of Src by luminescence based kinase assay | 17371799 |
| Ephrin type-B receptor 4 | Ki | = | 7.27 | nM | 8.14 | Inhibition of EphB4 by luminescence based kinase assay | 17371799 |
| Tyrosine-protein kinase Lck | Ki | = | 11.7 | nM | 7.93 | Inhibition of Lck by luminescence based kinase assay | 17371799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17371799 | 10.1124/dmd.106.014290 | Mus musculus | 23 |
| 17371799 | 10.1124/dmd.106.014290 | Rattus norvegicus | 23 |
| 17371799 | 10.1124/dmd.106.014290 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 17371799 | 10.1124/dmd.106.014290 | Tyrosine-protein kinase Lyn | 1 |
| 17371799 | 10.1124/dmd.106.014290 | Tyrosine-protein kinase ABL1 | 1 |
| 17371799 | 10.1124/dmd.106.014290 | Tyrosine-protein kinase Yes | 1 |
| 17371799 | 10.1124/dmd.106.014290 | Tyrosine-protein kinase Lck | 1 |
| 17371799 | 10.1124/dmd.106.014290 | Ephrin type-B receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine