Compound Detail
CHEMBL4779743
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COc1cc2c(c(OC)c1OC)-c1c(cc(C)c(C)c1OC)[C@@H](C(=O)Oc1ccccc1)[C@@](C)(O)[C@@H](C)C2
Basic Information
| ChEMBL ID | CHEMBL4779743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAFSWZVIMJNAQQ-HBMMOJBUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
520.6
MW (Da)
5.64
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.33
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.83
Ki 1 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptide FF receptor 2 CHEMBL5952 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Neuropeptide FF receptor 2 CHEMBL5952 | EC50 | 5.83 | 5.83 | 1470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptide FF receptor 2 | Ki | = | 1.42 | nM | 8.85 | Displacement of TAMRA-NPFF from human NPFFR2 expressed in CHO-K1 cells preincuba... | 32673481 |
| Neuropeptide FF receptor 2 | EC50 | = | 1470.0 | nM | 5.83 | Agonist activity at human NPFFR2 expressed in CHO cells assessed as inhibition o... | 32673481 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32673481 | 10.1021/acs.jmedchem.0c00643 | Neuropeptide FF receptor 2 | 2 |
Data from ChEMBL 36 via Core Engine