Compound Detail
CHEMBL4776176
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CCC(=O)N(CCc1ccccc1)C1(C(=O)NCCc2cccc(F)c2)CCN(CCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4776176 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSHXYVXACAMQRP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.7
MW (Da)
5.04
ALogP
3
HBA
1
HBD
52.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.84 | 6.84 | 144.0 | 1 |
| Opioid receptors; mu & delta CHEMBL2095149 | EC50 | 6.82 | 6.325 | 151.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | EC50 | = | 144.0 | nM | 6.84 | Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in huma... | 33170687 |
| Opioid receptors; mu & delta | EC50 | = | 151.0 | nM | 6.82 | Agonist activity at EA-fragment beta-arrestin-tagged human MOR/DOR expressed in ... | 33170687 |
| Opioid receptors; mu & delta | EC50 | = | 1467.0 | nM | 5.83 | Agonist activity at EA-fragment beta-arrestin-tagged human MOR/DOR expressed in ... | 33170687 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33170687 | 10.1021/acs.jmedchem.0c00901 | Delta-type opioid receptor | 4 |
| 33170687 | 10.1021/acs.jmedchem.0c00901 | Opioid receptors; mu & delta | 4 |
| 33170687 | 10.1021/acs.jmedchem.0c00901 | Mu-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine