Compound Detail
CHEMBL5084416
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COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@@H]3Cc5cn(c6ccc(F)cc56)Cc5cn(nn5)-c5cc(cc(c5)CSCCC(=O)N[C@@H](CNC(=O)CCOCCOCC[N+](C)(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc5cccc(c5)C/C=C/CO4)C(=O)N3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5084416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLOQGEFMLDETDX-MQCRZNPVSA-O |
1
Targets
2
Activities
1
Assay Types
13
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1612.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | Ki | 10.94 | 10.94 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 441.67 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2363.12 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 348.18 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 1.4 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 5.8 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 92.0 | nM | Rattus norvegicus |
| Cmax | 9.8 | nM | Macaca fascicularis |
| F | 2.7 | % | Rattus norvegicus |
| F | 2.9 | % | Macaca fascicularis |
| T1/2 | 6.0 | hr | Macaca fascicularis |
| T1/2 | 7.6 | hr | Macaca fascicularis |
| Tmax | 0.5 | hr | Rattus norvegicus |
| Tmax | 2.0 | 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 | = | 0.01136 | nM | 10.94 | 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 | ADMET | 17 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Unchecked | 11 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Proprotein convertase subtilisin/kexin type 9 | 4 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Solute carrier organic anion transporter family member 1B1 | 1 |
Data from ChEMBL 36 via Core Engine