Compound Detail
CHEMBL5085866
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CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)O)NC(=O)[C@H](CO)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5085866 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIVCDBIBOGOXBU-NXDMJTDOSA-N |
1
Targets
4
Activities
2
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1020.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.62
Ki 1 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | EC50 | 8.62 | 7.85 | 2.4 | 3 |
| Apelin receptor CHEMBL1628481 | Ki | 8.24 | 8.24 | 5.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 146666.67 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.34 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 24.0 | hr | Rattus norvegicus |
| T1/2 | 3.667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | EC50 | = | 2.4 | nM | 8.62 | Agonist activity at human APJ expressed in HEK293 cell membrane assessed as recr... | 34982553 |
| Apelin receptor | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at human APJ expressed in HEK293 cell membrane assessed as diss... | 34982553 |
| Apelin receptor | Ki | = | 5.7 | nM | 8.24 | Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expre... | 34982553 |
| Apelin receptor | EC50 | = | 232.0 | nM | 6.63 | Agonist activity at human APJ expressed in HEK293 cells assessed as recruitment ... | 34982553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34982553 | 10.1021/acs.jmedchem.1c01708 | Rattus norvegicus | 7 |
| 34982553 | 10.1021/acs.jmedchem.1c01708 | Apelin receptor | 7 |
| 34982553 | 10.1021/acs.jmedchem.1c01708 | ADMET | 5 |
Data from ChEMBL 36 via Core Engine