Compound Detail
CHEMBL4789383
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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](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](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4789383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAWCRLSQMDCJPJ-PVUNVYOASA-N |
2
Targets
2
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
2803.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.6
IC50 1 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL2398 | IC50 | 9.26 | 9.26 | 0.5 | 1 |
| Apelin receptor CHEMBL1628481 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 27.0 | hr | Homo sapiens |
| T1/2 | 2.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | IC50 | = | 0.5495 | nM | 9.26 | Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin rec... | 33001648 |
| Apelin receptor | EC50 | = | 2.512 | nM | 8.6 | Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed a... | 33001648 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33001648 | 10.1021/acs.jmedchem.0c01395 | ADMET | 4 |
| 33001648 | 10.1021/acs.jmedchem.0c01395 | Apelin receptor | 3 |
| 33001648 | 10.1021/acs.jmedchem.0c01395 | Heart | 2 |
| 33001648 | 10.1021/acs.jmedchem.0c01395 | Mus musculus | 1 |
| 33001648 | 10.1021/acs.jmedchem.0c01395 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine