Compound Detail
CHEMBL4553037
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Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)CN(c3cncnc3)C[C@@H]4C)cc(C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4553037 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMJJZRAAQMUAFH-INIZCTEOSA-N |
9
Targets
28
Activities
2
Assay Types
18
PK Parameters
20
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
5.37
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 16 meas. best 8.54
Kd 12 meas. best 8.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NT-3 growth factor receptor CHEMBL5608 | IC50 | 8.54 | 8.03 | 2.9 | 2 |
| Discoidin domain-containing receptor 2 CHEMBL5122 | IC50 | 8.46 | 7.105 | 3.5 | 4 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | IC50 | 8.44 | 7.9067 | 3.6 | 3 |
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | Kd | 8.33 | 8.33 | 4.7 | 1 |
| Epithelial discoidin domain-containing receptor 1 CHEMBL5319 | IC50 | 8.03 | 7.5975 | 9.4 | 4 |
| NT-3 growth factor receptor CHEMBL5608 | Kd | 7.75 | 7.75 | 18.0 | 2 |
| BDNF/NT-3 growth factors receptor CHEMBL4898 | Kd | 7.66 | 7.66 | 22.0 | 2 |
| High affinity nerve growth factor receptor CHEMBL2815 | IC50 | 7.37 | 6.9633 | 43.0 | 3 |
| High affinity nerve growth factor receptor CHEMBL2815 | Kd | 7.0 | 7.0 | 100.0 | 1 |
| Cyclin-dependent kinase 11A CHEMBL5416 | Kd | 6.43 | 6.43 | 370.0 | 1 |
| Cyclin-dependent kinase 11B CHEMBL5808 | Kd | 6.43 | 6.43 | 370.0 | 1 |
| Muscle, skeletal receptor tyrosine-protein kinase CHEMBL5684 | Kd | 6.28 | 6.28 | 530.0 | 2 |
| Ephrin type-A receptor 8 CHEMBL4134 | Kd | 6.26 | 6.26 | 550.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 236.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 788.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1211.9 | ng.hr.mL-1 | Mus musculus |
| AUC | 2554.1 | ng.hr.mL-1 | Mus musculus |
| CL | 293.33 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.33 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 693.79 | nM | Rattus norvegicus |
| Cmax | 961.0 | nM | Rattus norvegicus |
| Cmax | 4562.34 | nM | Mus musculus |
| Cmax | 4454.73 | nM | Mus musculus |
| F | 66.8 | % | Rattus norvegicus |
| F | 41.6 | % | Mus musculus |
| T1/2 | 1.25 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Rattus norvegicus |
| T1/2 | 0.2 | hr | Mus musculus |
| T1/2 | 1.1 | hr | Mus musculus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine