Compound Detail
CHEMBL2148124
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CCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4ccc5nc(NC(=O)C6CC6)sc5n4)c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL2148124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTWWRKFUHCSCEW-UHFFFAOYSA-N |
22
Targets
27
Activities
2
Assay Types
11
PK Parameters
3
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
6.12
ALogP
7
HBA
2
HBD
90.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 24 meas. best 8.92
EC50 3 meas. best 6.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Kd | 8.92 | 8.7733 | 1.2 | 3 |
| Platelet-derived growth factor receptor beta CHEMBL4125 | Kd | 8.74 | 8.74 | 1.8 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | Kd | 8.64 | 8.64 | 2.3 | 2 |
| Mast/stem cell growth factor receptor Kit CHEMBL1936 | Kd | 8.54 | 8.54 | 2.9 | 2 |
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | Kd | 8.47 | 8.47 | 3.4 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | Kd | 8.25 | 8.25 | 5.6 | 1 |
| Platelet-derived growth factor receptor alpha CHEMBL2007 | Kd | 8.11 | 8.11 | 7.7 | 1 |
| Serine/threonine-protein kinase 10 CHEMBL3981 | Kd | 8.02 | 8.02 | 9.5 | 1 |
| Cyclin-dependent kinase 7 CHEMBL3055 | Kd | 7.89 | 7.89 | 13.0 | 1 |
| Vascular endothelial growth factor receptor 3 CHEMBL1955 | Kd | 7.51 | 7.51 | 31.0 | 1 |
| Cyclin-dependent kinase 11B CHEMBL5808 | Kd | 7.5 | 7.5 | 32.0 | 1 |
| Homeodomain-interacting protein kinase 1 CHEMBL5427 | Kd | 7.47 | 7.47 | 34.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Kd | 7.44 | 7.44 | 36.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | Kd | 7.24 | 7.24 | 58.0 | 1 |
| Angiopoietin-1 receptor CHEMBL4128 | Kd | 7.24 | 7.24 | 57.0 | 1 |
| Vascular endothelial growth factor receptor 1 CHEMBL1868 | Kd | 7.13 | 7.13 | 74.0 | 1 |
| Mitogen-activated protein kinase 12 CHEMBL4674 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Cyclin-dependent kinase 5 CHEMBL4036 | Kd | 6.82 | 6.82 | 150.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.81 | 6.16 | 156.0 | 2 |
| Cyclin-dependent kinase 3 CHEMBL4442 | Kd | 6.6 | 6.6 | 250.0 | 1 |
| Cyclin-dependent kinase 2 CHEMBL301 | Kd | 6.08 | 6.08 | 840.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 5.51 | 5.51 | 3085.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 462.22 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1230.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 74.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 87.24 | nM | Rattus norvegicus |
| Cmax | 479.23 | nM | Rattus norvegicus |
| F | 18.8 | % | Rattus norvegicus |
| MRT | 7.7 | hr | Rattus norvegicus |
| MRT | 8.1 | hr | Rattus norvegicus |
| T1/2 | 4.7 | hr | Rattus norvegicus |
| T1/2 | 5.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22819762 | 10.1016/j.bmcl.2012.06.036 | Rattus norvegicus | 12 |
| 22819762 | 10.1016/j.bmcl.2012.06.036 | NON-PROTEIN TARGET | 2 |
| 22819762 | 10.1016/j.bmcl.2012.06.036 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine