Compound Detail
CHEMBL4083079
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CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4083079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTEZMAPENBEBQK-WRRBQJLKSA-N |
1
Targets
7
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1447.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 8.43
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | Ki | 8.52 | 8.52 | 3.0 | 2 |
| Apelin receptor CHEMBL1628481 | EC50 | 8.43 | 7.664 | 3.7 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.9 | hr | Rattus norvegicus |
| T1/2 | 4.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | Ki | = | 3.0 | nM | 8.52 | Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ r... | 29461833 |
| Apelin receptor | Ki | = | 3.0 | nM | 8.52 | Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expre... | 34982553 |
| Apelin receptor | EC50 | = | 3.7 | nM | 8.43 | Activity at human APJ receptor expressed in HEK293 cells assessed as dissociatio... | 29461833 |
| Apelin receptor | EC50 | = | 3.7 | nM | 8.43 | Agonist activity at human APJ expressed in HEK293 cell membrane assessed as diss... | 34982553 |
| Apelin receptor | EC50 | = | 22.0 | nM | 7.66 | Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recr... | 34982553 |
| Apelin receptor | EC50 | = | 126.0 | nM | 6.9 | Activity at GFP10-tagged human APJ receptor expressed in HEK293 cells assessed a... | 29461833 |
| Apelin receptor | EC50 | = | 126.0 | nM | 6.9 | Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment ... | 34982553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34982553 | 10.1021/acs.jmedchem.1c01708 | Apelin receptor | 7 |
| 29461833 | 10.1021/acs.jmedchem.7b01353 | Apelin receptor | 3 |
| 29461833 | 10.1021/acs.jmedchem.7b01353 | Plasma | 1 |
| 29461833 | 10.1021/acs.jmedchem.7b01353 | Rattus norvegicus | 1 |
| 29461833 | 10.1021/acs.jmedchem.7b01353 | Heart | 1 |
| 34982553 | 10.1021/acs.jmedchem.1c01708 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine