Compound Detail
CHEMBL5074999
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N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5074999 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHTFKWGWZOSSLT-CLJLJLNGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
2.08
ALogP
4
HBA
6
HBD
163.2
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 CHEMBL5951 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Neuropeptide FF receptor 2 CHEMBL5952 | Ki | 6.14 | 6.14 | 727.0 | 1 |
| Neuropeptide FF receptor 2 CHEMBL4523416 | Ki | 5.84 | 5.84 | 1450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 | Ki | = | 7.2 | nM | 8.14 | Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed ... | 34008968 |
| Unchecked | Ki | = | 22.0 | nM | 7.66 | Displacement of [125I]-1DMeNPFF from mouse NPFF1 receptor by TopCount scintillat... | 34008968 |
| Neuropeptide FF receptor 2 | Ki | = | 727.0 | nM | 6.14 | Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed ... | 34008968 |
| Neuropeptide FF receptor 2 | Ki | = | 1450.0 | nM | 5.84 | Displacement of [125I]-1DMeNPFF from mouse NPFF2R receptor by TopCount scintilla... | 34008968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Unchecked | 5 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Neuropeptide FF receptor 2 | 2 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Neuropeptide FF receptor 1 | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Prolactin-releasing peptide | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | KiSS-1 receptor | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Pyroglutamylated RF-amide peptide receptor | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Delta-type opioid receptor | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Nociceptin receptor | 1 |
Data from ChEMBL 36 via Core Engine