Compound Detail
CHEMBL4754486
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C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4754486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGYQBTHDSQHEAE-OZRKLFKKSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1401.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | Ki | 8.38 | 8.38 | 4.2 | 1 |
| PCSK9/LDLR CHEMBL4523996 | Ki | 7.63 | 7.63 | 23.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 689.32 | ng.hr.mL-1 | Mus musculus |
| AUC | 687.64 | ng.hr.mL-1 | Mus musculus |
| CL | 24.25 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.78 | hr | Mus musculus |
| T1/2 | 3.102 | hr | Mus musculus |
| T1/2 | 6.0 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 | Ki | = | 4.2 | nM | 8.38 | Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinyl... | 33170686 |
| PCSK9/LDLR | Ki | = | 23.3 | nM | 7.63 | Inhibition of avi-tagged-biotinylated human PCSK9 interaction with His-tagged hu... | 33170686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33170686 | 10.1021/acs.jmedchem.0c01084 | ADMET | 8 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | Unchecked | 2 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | PCSK9/LDLR | 1 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | Chymotrypsinogen A | 1 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | Chymotrypsin-like elastase family member 1 | 1 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | Proprotein convertase subtilisin/kexin type 9 | 1 |
Data from ChEMBL 36 via Core Engine