Compound Detail
CHEMBL353943
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(CC1CC1)[C@H](C)C(=O)NCCCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL353943 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSTJDHFKDBURPU-NLFFAJNJSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
3.25
ALogP
4
HBA
3
HBD
95.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.4 | 8.7733 | 0.4 | 3 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 8.03 | 7.4733 | 9.4 | 3 |
| Kappa-type opioid receptor CHEMBL3614 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.4 | nM | 9.4 | Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO ... | 7908696 |
| Mu-type opioid receptor | IC50 | = | 0.5 | nM | 9.3 | Inhibitory concentration was evaluated against mu opioid receptor by the displac... | 7908696 |
| Delta-type opioid receptor | IC50 | = | 9.4 | nM | 8.03 | Displacement of [3H]DSLET from rat brain membrane delta opioid receptor | 7908696 |
| Delta-type opioid receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibitory concentration was evaluated against delta opioid receptor by the disp... | 7908696 |
| Mu-type opioid receptor | IC50 | = | 23.7 | nM | 7.62 | Affinity for mu opioid receptor was measured by displacement of tritiated DAMGO ... | 7908696 |
| Delta-type opioid receptor | IC50 | = | 409.0 | nM | 6.39 | Displacement of [3H]DSLET from rat brain membrane delta opioid receptor | 7908696 |
| Kappa-type opioid receptor | IC50 | = | 1000.0 | nM | 6.0 | Inhibitory concentration was evaluated against kappa opioid receptor by displace... | 7908696 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7908696 | 10.1021/jm00033a005 | Mus musculus | 4 |
| 7908696 | 10.1021/jm00033a005 | Mu-type opioid receptor | 3 |
| 7908696 | 10.1021/jm00033a005 | Delta-type opioid receptor | 3 |
| 7908696 | 10.1021/jm00033a005 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine