Compound Detail
CHEMBL5087847
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5087847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTAOHESMQKWEHT-CRUUWIKHSA-N |
1
Targets
7
Activities
3
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1519.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.1
IC50 3 meas. best 8.66
Ki 1 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Apelin receptor CHEMBL1628481 | EC50 | 9.1 | 7.9467 | 0.8 | 3 |
| Apelin receptor CHEMBL1628481 | IC50 | 8.66 | 8.2333 | 2.2 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.333 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 100.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 0.01667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | Ki | = | 0.6 | nM | 9.22 | Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expre... | 34982553 |
| Apelin receptor | EC50 | = | 0.8 | nM | 9.1 | Agonist activity at human APJ expressed in HEK293 cell membrane assessed as diss... | 34982553 |
| Apelin receptor | IC50 | = | 2.2 | nM | 8.66 | Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human wildtype... | 34982553 |
| Apelin receptor | IC50 | = | 5.4 | nM | 8.27 | Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human APJ E20A... | 34982553 |
| Apelin receptor | IC50 | = | 17.0 | nM | 7.77 | Inhibition [125I]-[Nle75,Tyr77][Pyr1]-Ape13 binding to YFP-tagged human APJ D32A... | 34982553 |
| Apelin receptor | EC50 | = | 37.0 | nM | 7.43 | Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment ... | 34982553 |
| Apelin receptor | EC50 | = | 49.0 | nM | 7.31 | Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recr... | 34982553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34982553 | 10.1021/acs.jmedchem.1c01708 | Apelin receptor | 10 |
| 34982553 | 10.1021/acs.jmedchem.1c01708 | Rattus norvegicus | 5 |
| 34982553 | 10.1021/acs.jmedchem.1c01708 | ADMET | 5 |
Data from ChEMBL 36 via Core Engine