Compound Detail
CHEMBL4059998
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CCCC[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)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4059998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLQNQERXFGPNSD-ZOOWYRFPSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1596.7
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 10.0
EC50 1 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL2398 | Ki | 10.0 | 10.0 | 0.1 | 2 |
| Apelin receptor CHEMBL1628481 | EC50 | 8.17 | 8.17 | 6.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 40.27 | hr | Homo sapiens |
| T1/2 | 3.54 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | Ki | = | 0.1 | nM | 10.0 | Displacement of [125I]-pyr-1-apelin-13 from rat C-terminal EGFP-tagged APJ recep... | 28685579 |
| Apelin receptor | Ki | = | 0.1 | nM | 10.0 | Displacement of [125I]-pyr-1-apelin-13 from EGFP tagged rat apelin receptor expr... | 34458742 |
| Apelin receptor | EC50 | = | 6.761 | nM | 8.17 | Activation of recombinant human APJ receptor expressed in rat Chem-5 cells asses... | 34458742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28685579 | 10.1021/acs.jmedchem.7b00723 | Neprilysin | 4 |
| 28685579 | 10.1021/acs.jmedchem.7b00723 | Mus musculus | 2 |
| 34458742 | 10.1039/D1MD00120E | Apelin receptor | 2 |
| 34458742 | 10.1039/D1MD00120E | Mus musculus | 2 |
| 28685579 | 10.1021/acs.jmedchem.7b00723 | Apelin receptor | 1 |
| 34458742 | 10.1039/D1MD00120E | Neprilysin | 1 |
| 34458742 | 10.1039/D1MD00120E | ADMET | 1 |
Data from ChEMBL 36 via Core Engine