Compound Detail
CHEMBL5085324
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CC(C)C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C=C(c1ccccc1)c1ccccc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL5085324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHCKIFBNEHPVAG-PKTZIBPZSA-N |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
11
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
1.88
ALogP
4
HBA
6
HBD
163.2
PSA (Ų)
0.11
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.33
Kd 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 CHEMBL5951 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Neuropeptide FF receptor 1 CHEMBL5951 | Kd | 7.8 | 7.65 | 15.8 | 2 |
| Neuropeptide FF receptor 2 CHEMBL5952 | Ki | 5.66 | 5.66 | 2213.0 | 1 |
| Neuropeptide FF receptor 2 CHEMBL4523416 | Ki | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide FF receptor 1 | Ki | = | 4.7 | nM | 8.33 | Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed ... | 34008968 |
| Unchecked | Ki | = | 8.0 | nM | 8.1 | Displacement of [125I]-1DMeNPFF from mouse NPFF1 receptor by TopCount scintillat... | 34008968 |
| Neuropeptide FF receptor 1 | Kd | = | 15.85 | nM | 7.8 | Antagonist activity at human NPFF1 receptor expressed in HEK293 cells assessed a... | 34008968 |
| Neuropeptide FF receptor 1 | Kd | = | 31.62 | nM | 7.5 | Antagonist activity at human NPFF1R expressed in CHO cells by GTPgammaS assay | 34008968 |
| Neuropeptide FF receptor 2 | Ki | = | 2213.0 | nM | 5.66 | Displacement of [125I]-1DMeNPFF from recombinant human NPFF2 receptor expressed ... | 34008968 |
| Neuropeptide FF receptor 2 | Ki | = | 4300.0 | nM | 5.37 | 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 | Neuropeptide FF receptor 1 | 7 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Mus musculus | 6 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Unchecked | 5 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Neuropeptide FF receptor 2 | 4 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Prolactin-releasing peptide | 2 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | KiSS-1 receptor | 2 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Pyroglutamylated RF-amide peptide receptor | 2 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Delta-type opioid receptor | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Nociceptin receptor | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | Syrian golden hamster | 1 |
| 34008968 | 10.1021/acs.jmedchem.1c00256 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine