Compound Detail
CHEMBL4649346
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Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C(=O)c4cccc(C#N)c4)c3)cc(N3CCN(C)CC3)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4649346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQLOTYNZUHXWAS-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.60
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PCSK9/LDLR CHEMBL4523996 | IC50 | 5.67 | 5.67 | 2130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 78.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 83.0 | ng.hr.mL-1 | Mus musculus |
| CL | 81.0 | mL.min-1.kg-1 | Mus musculus |
| MRT | 0.96 | hr | Mus musculus |
| T1/2 | 1.09 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PCSK9/LDLR | IC50 | = | 2130.0 | nM | 5.67 | 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 | 6 |
| 32051094 | 10.1016/j.bmc.2020.115344 | PCSK9/LDLR | 1 |
| 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