Compound Detail
CHEMBL5077616
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COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3CC/C=C\COc4cccc(c4)C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc4cccc(c4)CSCCNC(=O)[C@]4(C)CCCN4C2=O)C(=O)N[C@@H](Cc2c[nH]c4ccc(F)cc24)C(=O)N3C)cc1
Basic Information
| ChEMBL ID | CHEMBL5077616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFZAHCDUXVQHDG-JMKZTACGSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
1317.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Ki 1 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PCSK9/LDLR CHEMBL4523996 | IC50 | 7.3 | 7.3 | 50.0 | 4 |
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | Ki | 6.99 | 6.99 | 102.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PCSK9/LDLR | IC50 | = | 50.0 | nM | 7.3 | Identification of Polypeptides that Bind Specifically to Human PCSK9 and Inhibit... | - |
| PCSK9/LDLR | IC50 | = | 50.0 | nM | 7.3 | Identification of Polypeptides that Bind Specifically to Human PCSK9 and Inhibit... | - |
| PCSK9/LDLR | IC50 | = | 50.0 | nM | 7.3 | Alexa Fret: The PCSK9 Alexa FRET Standard assay measured the interaction between... | - |
| PCSK9/LDLR | IC50 | = | 50.0 | nM | 7.3 | Alexa Fret: The PCSK9 Alexa FRET Standard assay measured the interaction between... | - |
| Proprotein convertase subtilisin/kexin type 9 | Ki | = | 102.9 | nM | 6.99 | Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs... | 34704436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Proprotein convertase subtilisin/kexin type 9 | 1 |
Data from ChEMBL 36 via Core Engine