Compound Detail
CHEMBL205329
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Cc1[nH]c([C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(C#N)cc2)nc1-c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL205329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIDLOQOIPXBKEU-UIOOFZCWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
4.45
ALogP
4
HBA
2
HBD
98.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 6.12 | 6.12 | 752.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.88 | 5.88 | 1335.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 752.0 | nM | 6.12 | Displacement of [3H]DPDPE from delta opioid receptor in rat brain | 16483774 |
| Mu-type opioid receptor | Ki | = | 1335.0 | nM | 5.88 | Displacement of [3H]DAMGO from mu opioid receptor in rat brain | 16483774 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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