Compound Detail
CHEMBL361033
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Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)nc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL361033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHZQHCMEUDDSTI-DQEYMECFSA-N |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.6
MW (Da)
4.29
ALogP
4
HBA
3
HBD
95.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 9.52
EC50 2 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.52 | 8.9167 | 0.3 | 3 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.85 | 7.875 | 1.4 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.68 | 7.4767 | 20.7 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.3 | nM | 9.52 | Binding affinity for delta opioid receptor of rat brain | 15456245 |
| Delta-type opioid receptor | Ki | = | 0.3 | nM | 9.52 | Displacement of [3H]DPDPE from delta opioid receptor in rat brain | 16483774 |
| Delta-type opioid receptor | EC50 | = | 1.4 | nM | 8.85 | Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membr... | 15456245 |
| Delta-type opioid receptor | Ki | = | 19.4 | nM | 7.71 | Binding affinity for delta opioid receptor of rat brain | 15456245 |
| Mu-type opioid receptor | Ki | = | 20.7 | nM | 7.68 | Binding affinity for Mu opioid receptor of rat brain | 15456245 |
| Mu-type opioid receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain | 16483774 |
| Mu-type opioid receptor | Ki | = | 85.6 | nM | 7.07 | Binding affinity for Mu opioid receptor of rat brain | 15456245 |
| Delta-type opioid receptor | EC50 | = | 127.0 | nM | 6.9 | Inhibition of delta opioid receptor mediated GTPgammaS binding to CHO cell membr... | 15456245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15456245 | 10.1021/jm030548r | Delta-type opioid receptor | 4 |
| 15456245 | 10.1021/jm030548r | Mu-type opioid receptor | 4 |
| 15456245 | 10.1021/jm030548r | Opioid receptors; mu & delta | 2 |
| 16483774 | 10.1016/j.bmcl.2006.01.082 | Delta-type opioid receptor | 1 |
| 16483774 | 10.1016/j.bmcl.2006.01.082 | Mu-type opioid receptor | 1 |
| 16483774 | 10.1016/j.bmcl.2006.01.082 | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine