Compound Detail
CHEMBL204136
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C[C@@H]1CN([C@H](c2ccc(-c3ccccc3C(=O)O)cc2)c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL204136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSURCNIRDBYQFH-MKVNITDJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
6.44
ALogP
4
HBA
2
HBD
64.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 10.7 | 10.7 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.01995 | nM | 10.7 | Agonist activity at delta opioid receptor in mouse vas deferens | 16290934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16290934 | 10.1016/j.bmcl.2005.10.102 | Caco-2 | 2 |
| 16290934 | 10.1016/j.bmcl.2005.10.102 | Delta-type opioid receptor | 1 |
| 16290934 | 10.1016/j.bmcl.2005.10.102 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine