Compound Detail
CHEMBL414173
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CSCC[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](N)CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL414173 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | XXCCRHIAIBQDPX-PEWBXTNBSA-N |
1
Targets
7
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
1550.9
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 10.3
Ki 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apelin receptor CHEMBL1628481 | EC50 | 10.3 | 8.335 | 0.1 | 6 |
| Apelin receptor CHEMBL1628481 | Ki | 9.15 | 9.15 | 0.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3.333 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 100.0 | ml/kg.min | Rattus norvegicus |
| T1/2 | 0.008333 | hr | Rattus norvegicus |
| T1/2 | 0.01667 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apelin receptor | EC50 | = | 0.05 | nM | 10.3 | Agonist activity at human APJ expressed in HEK293 cells assessed as inhibition o... | 34855405 |
| Apelin receptor | Ki | = | 0.7 | nM | 9.15 | Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ rece... | 33524256 |
| Apelin receptor | EC50 | = | 0.87 | nM | 9.06 | Agonist activity at APJ receptor (unknown origin) expressed in CHO cells co-expr... | 24755525 |
| Apelin receptor | EC50 | = | 1.1 | nM | 8.96 | Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing ... | 33524256 |
| Apelin receptor | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing R... | 33524256 |
| Apelin receptor | EC50 | = | 43.0 | nM | 7.37 | Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing ... | 33524256 |
| Apelin receptor | EC50 | = | 119.43 | nM | 6.92 | GPCR PRESTO-Tango dose-response in agonist mode with target: APLNR | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5058564 | Fibroblast | 4 |
| - | 10.6019/CHEMBL5058564 | U2OS | 4 |
| - | 10.6019/CHEMBL5058564 | HEK-293T | 4 |
| 33524256 | 10.1021/acs.jmedchem.0c01941 | ADMET | 4 |
| 33524256 | 10.1021/acs.jmedchem.0c01941 | Apelin receptor | 4 |
| - | 10.6019/CHEMBL5209801 | G-protein coupled receptor 35 | 2 |
| 24755525 | 10.1016/j.bmc.2014.04.001 | Apelin receptor | 2 |
| - | 10.6019/CHEMBL5060014 | Cyclin-dependent kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine