Compound Detail
CHEMBL4743663
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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](CCCCNC(=O)CCOCCOCCOCCOCCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
Basic Information
| ChEMBL ID | CHEMBL4743663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMEDPZMTGNTTBQ-HSXNVWMNSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1677.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Ki 1 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | Ki | 7.97 | 7.97 | 10.7 | 1 |
| PCSK9/LDLR CHEMBL4523996 | IC50 | 7.3 | 7.3 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 | Ki | = | 10.7 | nM | 7.97 | Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinyl... | 33170686 |
| 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 Plus Fret: The PCSK9 Alexa FRET Plus assay measured the interaction betwee... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33170686 | 10.1021/acs.jmedchem.0c01084 | Unchecked | 2 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | PCSK9/LDLR | 1 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | Proprotein convertase subtilisin/kexin type 9 | 1 |
Data from ChEMBL 36 via Core Engine