Compound Detail
CHEMBL5087609
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N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5087609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXVNYMAANDMBNJ-FTJBHMTQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
542.6
MW (Da)
1.78
ALogP
5
HBA
7
HBD
183.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 CHEMBL5951 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Neuropeptide FF receptor 2 CHEMBL5952 | Ki | 6.29 | 6.29 | 512.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 | Ki | = | 32.0 | nM | 7.5 | Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed ... | 34008968 |
| Neuropeptide FF receptor 2 | Ki | = | 512.0 | nM | 6.29 | Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed ... | 34008968 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Neuropeptide FF receptor 1 | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Neuropeptide FF receptor 2 | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine