Compound Detail
CHEMBL4743963
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C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cccc(c1)CSCCNC2=O
Basic Information
| ChEMBL ID | CHEMBL4743963 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GEYNSTBJBJHKBR-BVFDFVGUSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1387.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | Ki | 8.37 | 8.37 | 4.3 | 1 |
| PCSK9/LDLR CHEMBL4523996 | Ki | 7.58 | 7.58 | 26.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.558 | hr | Mus musculus |
| t1/2 | - | - | 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 | = | 4.3 | nM | 8.37 | Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinyl... | 33170686 |
| PCSK9/LDLR | Ki | = | 26.6 | nM | 7.58 | 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 | Unchecked | 2 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | ADMET | 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