Compound Detail
CHEMBL4776204
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N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4776204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VREKBHVPVINEDT-ISKFKSNPSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
1.91
ALogP
4
HBA
6
HBD
163.2
PSA (Ų)
0.13
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.24
IC50 2 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 CHEMBL5951 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
| Neuropeptide FF receptor 1 CHEMBL5951 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Neuropeptide FF receptor 2 CHEMBL5952 | Ki | 6.59 | 6.59 | 255.0 | 1 |
| Neuropeptide FF receptor 2 CHEMBL5952 | IC50 | 6.41 | 6.41 | 387.0 | 1 |
| Neuropeptide FF receptor 2 CHEMBL4523416 | Ki | 6.08 | 6.08 | 824.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 | IC50 | = | 21.0 | nM | 7.68 | Antagonist activity at human NPFFR1 expressed in CHO-K1 cells assessed as revers... | 32673481 |
| Neuropeptide FF receptor 1 | Ki | = | 58.0 | nM | 7.24 | Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed ... | 34008968 |
| Unchecked | Ki | = | 78.0 | nM | 7.11 | Displacement of [125I]-1DMeNPFF from mouse NPFF1 receptor by TopCount scintillat... | 34008968 |
| Neuropeptide FF receptor 2 | Ki | = | 255.0 | nM | 6.59 | Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed ... | 34008968 |
| Neuropeptide FF receptor 2 | IC50 | = | 387.0 | nM | 6.41 | Antagonist activity at human NPFFR2 expressed in CHO-K1 cells assessed as revers... | 32673481 |
| Neuropeptide FF receptor 2 | Ki | = | 824.0 | nM | 6.08 | 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 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Neuropeptide FF receptor 1 | 1 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Neuropeptide FF receptor 2 | 1 |
| 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