Compound Detail
CHEMBL3314224
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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(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL3314224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDPDXFSIFWZPCE-PHOVXGMNSA-N |
2
Targets
6
Activities
2
Assay Types
16
PK Parameters
10
Publications
0
Known Names
Molecular Properties
1298.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 9.48
Ki 2 meas. best 10.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KiSS-1 receptor CHEMBL5413 | Ki | 10.44 | 10.44 | 0.0 | 1 |
| KiSS-1 receptor CHEMBL1169599 | Ki | 10.16 | 10.16 | 0.1 | 1 |
| KiSS-1 receptor CHEMBL5413 | EC50 | 9.48 | 9.48 | 0.3 | 2 |
| KiSS-1 receptor CHEMBL1169599 | EC50 | 8.89 | 8.89 | 1.3 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1225.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 115.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1225.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 115.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 13.65 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 13.65 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 77.01 | nM | Rattus norvegicus |
| Cmax | 77.01 | nM | Rattus norvegicus |
| F | 9.4 | % | Rattus norvegicus |
| F | 9.4 | % | Rattus norvegicus |
| MRT | 0.69 | hr | Rattus norvegicus |
| MRT | 0.86 | hr | Rattus norvegicus |
| MRT | 0.86 | hr | Rattus norvegicus |
| MRT | 0.69 | hr | Rattus norvegicus |
| Tmax | 0.19 | hr | Rattus norvegicus |
| Tmax | 0.19 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KiSS-1 receptor | Ki | = | 0.036 | nM | 10.44 | Displacement of radioligand from human KISS1R transfected in CHO cells | 24918545 |
| KiSS-1 receptor | Ki | = | 0.069 | nM | 10.16 | Displacement of radioligand from rat KISS1R transfected in CHO cells | 24918545 |
| KiSS-1 receptor | EC50 | = | 0.33 | nM | 9.48 | Agonist activity at human KISS1R transfected in CHO cells assessed as intracellu... | 24918545 |
| KiSS-1 receptor | EC50 | = | 0.33 | nM | 9.48 | Agonist activity at human KISS1R expressed in CHO/dhfr cells assessed as increas... | 27589480 |
| KiSS-1 receptor | EC50 | = | 1.3 | nM | 8.89 | Agonist activity at rat KISS1R transfected in CHO cells assessed as intracellula... | 24918545 |
| KiSS-1 receptor | EC50 | = | 1.3 | nM | 8.89 | Agonist activity at rat KISS1R expressed in CHO/dhfr cells assessed as increase ... | 27589480 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24918545 | 10.1021/jm5005489 | Rattus norvegicus | 18 |
| 27589480 | 10.1021/acs.jmedchem.6b00379 | ADMET | 10 |
| 24918545 | 10.1021/jm5005489 | No relevant target | 8 |
| 27589480 | 10.1021/acs.jmedchem.6b00379 | Rattus norvegicus | 8 |
| 24918545 | 10.1021/jm5005489 | KiSS-1 receptor | 4 |
| 27589480 | 10.1021/acs.jmedchem.6b00379 | KiSS-1 receptor | 2 |
| 24918545 | 10.1021/jm5005489 | Canis familiaris | 1 |
| 27589480 | 10.1021/acs.jmedchem.6b00379 | No relevant target | 1 |
| 27589480 | 10.1021/acs.jmedchem.6b00379 | Unchecked | 1 |
| 27589480 | 10.1021/acs.jmedchem.6b00379 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine