Compound Detail
CHEMBL4094033
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL4094033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BMHLIYLAFZGSSP-BHWHDRDASA-N |
1
Targets
4
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1706.0
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.89
Ki 1 meas. best 9.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Apelin receptor CHEMBL1628481 | EC50 | 8.89 | 7.8267 | 1.3 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2800.0 | ng.hr.mL-1 | Rattus norvegicus |
| T1/2 | 6.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | Ki | = | 0.15 | nM | 9.82 | Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ r... | 29461833 |
| Apelin receptor | EC50 | = | 1.3 | nM | 8.89 | Activity at human APJ receptor expressed in HEK293 cells assessed as dissociatio... | 29461833 |
| Apelin receptor | EC50 | = | 45.0 | nM | 7.35 | Induction of human HA-tagged APJ receptor internalization expressed in HEK293 ce... | 29461833 |
| Apelin receptor | EC50 | = | 57.0 | nM | 7.24 | Activity at GFP10-tagged human APJ receptor expressed in HEK293 cells assessed a... | 29461833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461833 | 10.1021/acs.jmedchem.7b01353 | Apelin receptor | 4 |
| 29461833 | 10.1021/acs.jmedchem.7b01353 | Plasma | 2 |
| 29461833 | 10.1021/acs.jmedchem.7b01353 | Rattus norvegicus | 2 |
| 29461833 | 10.1021/acs.jmedchem.7b01353 | Heart | 1 |
Data from ChEMBL 36 via Core Engine