Compound Detail
CHEMBL3314227
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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](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3314227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPKOEMOLZXHFHL-IMLQWGJDSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
1360.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.36
Ki 1 meas. best 10.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KiSS-1 receptor CHEMBL5413 | Ki | 10.57 | 10.57 | 0.0 | 1 |
| KiSS-1 receptor CHEMBL5413 | EC50 | 9.36 | 9.36 | 0.4 | 1 |
| KiSS-1 receptor CHEMBL1169599 | EC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KiSS-1 receptor | Ki | = | 0.027 | nM | 10.57 | Displacement of radioligand from human KISS1R transfected in CHO cells | 24918545 |
| KiSS-1 receptor | EC50 | = | 0.44 | nM | 9.36 | Agonist activity at human KISS1R transfected in CHO cells assessed as intracellu... | 24918545 |
| KiSS-1 receptor | EC50 | = | 1.7 | nM | 8.77 | Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellula... | 24918545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24918545 | 10.1021/jm5005489 | KiSS-1 receptor | 4 |
| 24918545 | 10.1021/jm5005489 | Rattus norvegicus | 4 |
Data from ChEMBL 36 via Core Engine