Compound Detail
CHEMBL3234446
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CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3234446 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | SVWSKJCJNAIKNH-MJZUAXFLSA-N |
2
Targets
5
Activities
3
Assay Types
4
PK Parameters
12
Publications
0
Known Names
Molecular Properties
2138.6
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.6
Ki 2 meas. best 10.4
EC50 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL2398 | IC50 | 10.6 | 9.725 | 0.0 | 2 |
| Apelin receptor CHEMBL1628481 | Ki | 10.4 | 10.4 | 0.0 | 1 |
| Apelin receptor CHEMBL2398 | Ki | 10.28 | 10.28 | 0.1 | 1 |
| Apelin receptor CHEMBL1628481 | EC50 | 8.72 | 8.72 | 1.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.07667 | hr | Mus musculus |
| T1/2 | 0.02 | hr | Homo sapiens |
| T1/2 | 0.4 | hr | Homo sapiens |
| T1/2 | 0.4 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | IC50 | = | 0.025 | nM | 10.6 | Displacement of [125I]-(Glp1,Nle11,Try14)apelin-13 from recombinant rat EGFP-fus... | 30690406 |
| Apelin receptor | Ki | = | 0.04 | nM | 10.4 | Displacement of [125I]-pE13F from human apelin receptor expressed in CHO cell me... | 24625069 |
| Apelin receptor | Ki | = | 0.053 | nM | 10.28 | Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ recep... | 28685579 |
| Apelin receptor | IC50 | = | 1.4 | nM | 8.85 | Agonist activity at rat apelin receptor expressed in CHO cell membranes coexpres... | 24625069 |
| Apelin receptor | EC50 | = | 1.9 | nM | 8.72 | Activation of recombinant human APJ expressed in rat Chem5 cells co-expressing G... | 30690406 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30690406 | 10.1016/j.ejmech.2019.01.040 | Plasma kallikrein | 7 |
| 24625069 | 10.1021/jm401789v | Apelin receptor | 5 |
| 30690406 | 10.1016/j.ejmech.2019.01.040 | Neprilysin | 5 |
| 28685579 | 10.1021/acs.jmedchem.7b00723 | Heart | 4 |
| 28685579 | 10.1021/acs.jmedchem.7b00723 | Neprilysin | 3 |
| 28685579 | 10.1021/acs.jmedchem.7b00723 | Mus musculus | 2 |
| 30690406 | 10.1016/j.ejmech.2019.01.040 | Apelin receptor | 2 |
| 30690406 | 10.1016/j.ejmech.2019.01.040 | Mus musculus | 2 |
| 24625069 | 10.1021/jm401789v | Type-1 angiotensin II receptor | 1 |
| 24625069 | 10.1021/jm401789v | Unchecked | 1 |
| 24625069 | 10.1021/jm401789v | Plasma | 1 |
| 28685579 | 10.1021/acs.jmedchem.7b00723 | Apelin receptor | 1 |
Data from ChEMBL 36 via Core Engine