Compound Detail
CHEMBL4789480
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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)CSC[C@@H](C(N)=O)NC2=O
Basic Information
| ChEMBL ID | CHEMBL4789480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVKQIKVUJHXYFL-QNVMIOOMSA-N |
3
Targets
3
Activities
2
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1430.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.4
EC50 1 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| PCSK9/LDLR CHEMBL4523996 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.18 | 5.18 | 6670.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 259.52 | ng.hr.mL-1 | Mus musculus |
| AUC | 264.24 | ng.hr.mL-1 | Mus musculus |
| CL | 65.4 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.33 | hr | Mus musculus |
| T1/2 | 5.188 | 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 | = | 4.0 | nM | 8.4 | Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinyl... | 33170686 |
| PCSK9/LDLR | Ki | = | 14.0 | nM | 7.85 | Inhibition of avi-tagged-biotinylated human PCSK9 interaction with His-tagged hu... | 33170686 |
| Unchecked | EC50 | = | 6670.0 | nM | 5.18 | Induction of mast cell degranulation in Wistar rat isolated peritoneal cells ass... | 33170686 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33170686 | 10.1021/acs.jmedchem.0c01084 | ADMET | 8 |
| 33170686 | 10.1021/acs.jmedchem.0c01084 | Unchecked | 4 |
| 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