Compound Detail
CHEMBL4790764
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COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3Cc4cn(c5ccc(F)cc45)Cc4cn(nn4)-c4cc(cc(c4)CSCCC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc4c[nH]c5ccc(F)cc45)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4790764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXWKSLGUEFRDGW-AEOQKCRNSA-N |
1
Targets
2
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1383.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | Ki | 8.87 | 8.87 | 1.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 32.24 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 26.84 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 423.53 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 420.21 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 107.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 20.15 | mL.min-1.kg-1 | Macaca fascicularis |
| t1/2 | - | - | Mus musculus |
| T1/2 | 6.0 | hr | Macaca fascicularis |
| T1/2 | 0.06 | hr | Rattus norvegicus |
| T1/2 | 2.84 | 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 | = | 1.36 | nM | 8.87 | Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinyl... | 33170686 |
| Proprotein convertase subtilisin/kexin type 9 | Ki | = | 1.36 | nM | 8.87 | Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs... | 34704436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33170686 | 10.1021/acs.jmedchem.0c01084 | ADMET | 14 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | Unchecked | 2 |
| 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 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Proprotein convertase subtilisin/kexin type 9 | 1 |
Data from ChEMBL 36 via Core Engine