Compound Detail
CHEMBL5091040
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COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)OC)NC(=O)[C@@H]3[C@@H]4CCN3C(=O)[C@H](Cc3c[nH]c5ccc(F)cc35)NC(=O)[C@H](Cc3cccc(c3)C/C=C/CO4)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL5091040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CETIBYSEEVJRNF-KCUILIDKSA-N |
2
Targets
3
Activities
2
Assay Types
12
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1329.6
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.41
EC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | Ki | 9.41 | 9.365 | 0.4 | 2 |
| Solute carrier organic anion transporter family member 1B1 CHEMBL1697668 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 587.3 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 861.47 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 3883.85 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 28.7 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 3000.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 19.6 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 576.0 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 4.4 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 453.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 2.1 | hr | Rattus norvegicus |
| T1/2 | 3.4 | hr | Macaca fascicularis |
| T1/2 | 3.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 | Ki | = | 0.39 | nM | 9.41 | Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs... | 34704436 |
| Proprotein convertase subtilisin/kexin type 9 | Ki | = | 0.48 | nM | 9.32 | Inhibition of human PCSK9 using Alexa Fluor 674 as substrate incubated for 2 hrs... | 34704436 |
| Solute carrier organic anion transporter family member 1B1 | EC50 | = | 130.0 | nM | 6.89 | Inhibition of OATP1B1 (unknown origin) expressed in HEK293 cells assessed as red... | 34704436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34704436 | 10.1021/acs.jmedchem.1c01599 | ADMET | 18 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Proprotein convertase subtilisin/kexin type 9 | 2 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Solute carrier organic anion transporter family member 1B1 | 1 |
| 34704436 | 10.1021/acs.jmedchem.1c01599 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine