Compound Detail
CHEMBL2151654
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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](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2151654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRKFAKKVJNTEAI-ITZUCHLESA-N |
2
Targets
5
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1317.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.72
Ki 2 meas. best 10.11
EC50 1 meas. best 10.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KiSS-1 receptor CHEMBL5413 | EC50 | 10.14 | 10.14 | 0.1 | 1 |
| KiSS-1 receptor CHEMBL5413 | Ki | 10.11 | 10.11 | 0.1 | 1 |
| KiSS-1 receptor CHEMBL1169599 | Ki | 10.04 | 10.04 | 0.1 | 1 |
| KiSS-1 receptor CHEMBL5413 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| KiSS-1 receptor CHEMBL1169599 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KiSS-1 receptor | EC50 | = | 0.072 | nM | 10.14 | Agonist activity at human KISS1R assessed as induction of intracellular calcium ... | 22975302 |
| KiSS-1 receptor | Ki | = | 0.078 | nM | 10.11 | Binding affinity to human KISS1R expressed in CHO cell membranes | 24047141 |
| KiSS-1 receptor | Ki | = | 0.092 | nM | 10.04 | Binding affinity to rat KISS1R | 24047141 |
| KiSS-1 receptor | IC50 | = | 0.19 | nM | 9.72 | Binding affinity to human KISS1R | 22975302 |
| KiSS-1 receptor | IC50 | = | 0.22 | nM | 9.66 | Binding affinity to rat KISS1R | 22975302 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22975302 | 10.1016/j.bmcl.2012.08.069 | KiSS-1 receptor | 3 |
| 24047141 | 10.1021/jm401056w | KiSS-1 receptor | 3 |
| 22975302 | 10.1016/j.bmcl.2012.08.069 | Serum | 1 |
| 24047141 | 10.1021/jm401056w | Serum | 1 |
Data from ChEMBL 36 via Core Engine