Compound Detail
CHEMBL3596363
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CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
Basic Information
| ChEMBL ID | CHEMBL3596363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDCMSAPMMOGVEM-IIKZURRYSA-N |
| Parent Compound | CHEMBL611704 |
| Active Moiety | CHEMBL611704 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
3.18
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.33 | 6.33 | 468.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.1 | 6.1 | 788.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 2.71 | nM | 8.57 | Displacement of [3H]DPDPE from human DOR expressed in CHO cells | 26048798 |
| Kappa-type opioid receptor | Ki | = | 468.0 | nM | 6.33 | Displacement of [3H]U-69,593 from human KOR expressed in CHO cells | 26048798 |
| Mu-type opioid receptor | Ki | = | 788.0 | nM | 6.1 | Displacement of [3H]DAMGO from human MOR expressed in CHO cells | 26048798 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Delta-type opioid receptor | 3 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Unchecked | 2 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Kappa-type opioid receptor | 1 |
| 26048798 | 10.1016/j.bmcl.2015.05.038 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine