Compound Detail
CHEMBL4871150
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CCCC[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]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@](C)(Cc1ccc(OCc2ccccc2)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4871150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCOWJJBYVFZCKK-YXVKBCGGSA-N |
1
Targets
4
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1635.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.57
Ki 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | EC50 | 8.57 | 8.15 | 2.7 | 3 |
| Apelin receptor CHEMBL1628481 | Ki | 8.21 | 8.21 | 6.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | EC50 | = | 2.7 | nM | 8.57 | Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing ... | 33524256 |
| Apelin receptor | EC50 | = | 4.4 | nM | 8.36 | Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing ... | 33524256 |
| Apelin receptor | Ki | = | 6.1 | nM | 8.21 | Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ rece... | 33524256 |
| Apelin receptor | EC50 | = | 30.0 | nM | 7.52 | Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing R... | 33524256 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33524256 | 10.1021/acs.jmedchem.0c01941 | Apelin receptor | 5 |
| 33524256 | 10.1021/acs.jmedchem.0c01941 | ADMET | 1 |
| 33524256 | 10.1021/acs.jmedchem.0c01941 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine