Compound Detail
CHEMBL3401557
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COc1cc2cnc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2cc1OC
Basic Information
| ChEMBL ID | CHEMBL3401557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDQAKNFWMDCGQC-MVEZPGGSSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
3.32
ALogP
8
HBA
3
HBD
113.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.87
EC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.87 | 7.87 | 13.4 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 7.21 | 7.21 | 61.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.16 | 7.16 | 69.2 | 1 |
| Mu-type opioid receptor CHEMBL2858 | EC50 | 7.07 | 7.07 | 85.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 13.4 | nM | 7.87 | Displacement of [3H]naloxane from mouse MOR expressed in CHO cells after 1.5 hrs... | 25783191 |
| Kappa-type opioid receptor | Ki | = | 61.0 | nM | 7.21 | Displacement of [3H]diprenorphine from mouse KOR expressed in CHO cells after 1.... | 25783191 |
| Delta-type opioid receptor | Ki | = | 69.2 | nM | 7.16 | Displacement of [3H]naltrindole from mouse DOR expressed in CHO cells after 1.5 ... | 25783191 |
| Mu-type opioid receptor | EC50 | = | 85.2 | nM | 7.07 | Stimulation of mouse MOR expressed in CHO cells after 1.5 hrs by [35S]GTPgammaS ... | 25783191 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25783191 | 10.1016/j.bmc.2015.02.055 | Mu-type opioid receptor | 3 |
| 25783191 | 10.1016/j.bmc.2015.02.055 | Unchecked | 2 |
| 25783191 | 10.1016/j.bmc.2015.02.055 | Kappa-type opioid receptor | 1 |
| 25783191 | 10.1016/j.bmc.2015.02.055 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine