Compound Detail
CHEMBL4797394
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccccc2CN(CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL4797394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQODKPDOYBQBRL-GJOOVXBSSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
898.1
MW (Da)
-0.95
ALogP
10
HBA
13
HBD
349.9
PSA (Ų)
0.03
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.47
Ki 2 meas. best 10.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide FF receptor 2 CHEMBL5952 | Ki | 10.11 | 10.11 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 9.47 | 9.47 | 0.3 | 1 |
| Neuropeptide FF receptor 1 CHEMBL5951 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Neuropeptide FF receptor 2 CHEMBL5952 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.92 | 7.92 | 12.0 | 1 |
| Neuropeptide FF receptor 1 CHEMBL5951 | EC50 | 7.07 | 7.07 | 85.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.97 | 6.97 | 108.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide FF receptor 2 | Ki | = | 0.077 | nM | 10.11 | Displacement of [125I]-1-DMe-NPFF from human NPFF2 receptor | 38522114 |
| Delta-type opioid receptor | EC50 | = | 0.34 | nM | 9.47 | Agonist activity at human delta-opioid receptor expressed in HEK293 cells assess... | 32673481 |
| Neuropeptide FF receptor 1 | Ki | = | 2.7 | nM | 8.57 | Displacement of [125I]-1-DMe-NPFF from human NPFF1 receptor | 38522114 |
| Neuropeptide FF receptor 2 | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at human NPFFR2 expressed in CHO cells by [35S]-GTP S binding a... | 32673481 |
| Mu-type opioid receptor | EC50 | = | 12.0 | nM | 7.92 | Agonist activity at human mu-opioid receptor expressed in HEK293 cells assessed ... | 32673481 |
| Neuropeptide FF receptor 1 | EC50 | = | 85.0 | nM | 7.07 | Agonist activity at human NPFFR1 expressed in CHO cells by [35S]-GTP S binding a... | 32673481 |
| Kappa-type opioid receptor | EC50 | = | 108.0 | nM | 6.97 | Agonist activity at human kappa opioid receptor expressed in HEK293 cells assess... | 32673481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Mu-type opioid receptor | 2 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Delta-type opioid receptor | 2 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Kappa-type opioid receptor | 2 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Neuropeptide FF receptor 1 | 2 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Neuropeptide FF receptor 2 | 2 |
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Nociceptin receptor | 1 |
| 38522114 | 10.1016/j.ejmech.2024.116330 | Neuropeptide FF receptor 1 | 1 |
| 38522114 | 10.1016/j.ejmech.2024.116330 | Neuropeptide FF receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine