Compound Detail
CHEMBL4796315
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CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4796315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPRRRPISZZAPRW-HZBPPLAJSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
3865.7
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.28
Ki 1 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | Ki | 9.72 | 9.72 | 0.2 | 1 |
| Apelin receptor CHEMBL1628481 | EC50 | 8.28 | 7.7433 | 5.3 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | Ki | = | 0.19 | nM | 9.72 | Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ rec... | 33350824 |
| Apelin receptor | EC50 | = | 5.3 | nM | 8.28 | Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing G... | 33350824 |
| Apelin receptor | EC50 | = | 25.0 | nM | 7.6 | Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing ... | 33350824 |
| Apelin receptor | EC50 | = | 45.0 | nM | 7.35 | Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing R... | 33350824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33350824 | 10.1021/acs.jmedchem.0c01547 | Apelin receptor | 4 |
| 33350824 | 10.1021/acs.jmedchem.0c01547 | Rattus norvegicus | 4 |
| 33350824 | 10.1021/acs.jmedchem.0c01547 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine