Compound Detail
CHEMBL4643586
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Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4ccccc4)c3)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4643586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUNSLACFIOGRFF-VWLOTQADSA-N |
1
Targets
1
Activities
1
Assay Types
20
PK Parameters
8
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
5.46
ALogP
6
HBA
2
HBD
85.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PCSK9/LDLR CHEMBL4523996 | IC50 | 6.27 | 6.27 | 537.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 722.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1472.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 16076.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 92.3 | ng.hr.mL-1 | Mus musculus |
| AUC | 4381.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 16811.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4605.0 | ng.hr.mL-1 | Mus musculus |
| CL | 5.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 18.17 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4452.92 | nM | Mus musculus |
| Cmax | 106.13 | nM | Mus musculus |
| F | 91.3 | % | Mus musculus |
| F | 0.527 | % | Mus musculus |
| MRT | 34.9 | hr | Mus musculus |
| MRT | 3.56 | hr | Mus musculus |
| T1/2 | 25.7 | hr | Mus musculus |
| T1/2 | 5.47 | hr | Mus musculus |
| T1/2 | 9.86 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PCSK9/LDLR | IC50 | = | 537.0 | nM | 6.27 | Inhibition of recombinant human His-tagged PCSK9 interaction with recombinant LD... | 32051094 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32051094 | 10.1016/j.bmc.2020.115344 | ADMET | 26 |
| 32051094 | 10.1016/j.bmc.2020.115344 | PCSK9/LDLR | 5 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Mus musculus | 5 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Proprotein convertase subtilisin/kexin type 9 | 2 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Mast/stem cell growth factor receptor Kit | 1 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Tyrosine-protein kinase ABL1 | 1 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Platelet-derived growth factor receptor beta | 1 |
| 32051094 | 10.1016/j.bmc.2020.115344 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine