Compound Detail
CHEMBL204996
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NC(=O)c1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2nc(-c3ccccc3)c[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL204996 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YALMCURVZITNRZ-FPOVZHCZSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
2.80
ALogP
4
HBA
3
HBD
118.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.0
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.19 | 7.19 | 65.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | EC50 | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain | 16483774 |
| Delta-type opioid receptor | Ki | = | 65.0 | nM | 7.19 | Displacement of [3H]DPDPE from delta opioid receptor in rat brain | 16483774 |
| Mu-type opioid receptor | EC50 | = | 100.0 | nM | 7.0 | Activity against mu opioid receptor by stimulation of [35S]GTP-gamma-S binding i... | 16483774 |
| Delta-type opioid receptor | EC50 | = | 730.0 | nM | 6.14 | Activity against delta opioid receptor by stimulation of [35S]GTP-gamma-S bindin... | 16483774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16483774 | 10.1016/j.bmcl.2006.01.082 | Delta-type opioid receptor | 2 |
| 16483774 | 10.1016/j.bmcl.2006.01.082 | Mu-type opioid receptor | 2 |
| 16483774 | 10.1016/j.bmcl.2006.01.082 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine