Compound Detail
CHEMBL3314228
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CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3314228 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQYKQZMXBNQVCH-UUVQMPJPSA-N |
2
Targets
4
Activities
2
Assay Types
8
PK Parameters
3
Publications
0
Known Names
Molecular Properties
1260.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.12
Ki 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KiSS-1 receptor CHEMBL5413 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| KiSS-1 receptor CHEMBL1169599 | Ki | 9.77 | 9.77 | 0.2 | 1 |
| KiSS-1 receptor CHEMBL5413 | EC50 | 9.12 | 9.12 | 0.8 | 1 |
| KiSS-1 receptor CHEMBL1169599 | EC50 | 8.39 | 8.39 | 4.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1262.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 152.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.23 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 71.4 | nM | Rattus norvegicus |
| F | 12.1 | % | Rattus norvegicus |
| MRT | 0.69 | hr | Rattus norvegicus |
| MRT | 1.07 | hr | Rattus norvegicus |
| Tmax | 0.42 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KiSS-1 receptor | Ki | = | 0.089 | nM | 10.05 | Displacement of radioligand from human KISS1R transfected in CHO cells | 24918545 |
| KiSS-1 receptor | Ki | = | 0.17 | nM | 9.77 | Displacement of radioligand from rat KISS1R transfected in CHO cells | 24918545 |
| KiSS-1 receptor | EC50 | = | 0.75 | nM | 9.12 | Agonist activity at human KISS1R transfected in CHO cells assessed as intracellu... | 24918545 |
| KiSS-1 receptor | EC50 | = | 4.1 | nM | 8.39 | Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellula... | 24918545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24918545 | 10.1021/jm5005489 | Rattus norvegicus | 15 |
| 24918545 | 10.1021/jm5005489 | No relevant target | 8 |
| 24918545 | 10.1021/jm5005489 | KiSS-1 receptor | 4 |
Data from ChEMBL 36 via Core Engine