Compound Detail
CHEMBL1473706
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COCCN(C(=O)C1CC(=O)N(Cc2ccccc2)C1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
Basic Information
| ChEMBL ID | CHEMBL1473706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHOYTVSHNYAHFK-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
3.75
ALogP
7
HBA
0
HBD
105.9
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.25
IC50 1 meas. best 4.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; mu & delta CHEMBL2095149 | EC50 | 5.25 | 5.25 | 5598.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 4.64 | 4.64 | 22850.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.61 | 4.61 | 24470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; mu & delta | EC50 | = | 5598.0 | nM | 5.25 | PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response as... | - |
| Mu-type opioid receptor | EC50 | = | 22850.0 | nM | 4.64 | PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (... | - |
| Unchecked | IC50 | = | 24470.0 | nM | 4.61 | PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... | - |
Data from ChEMBL 36 via Core Engine