Compound Detail
CHEMBL96525
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N=C(N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
Basic Information
| ChEMBL ID | CHEMBL96525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXMFRRNLCDTMRQ-UKRMFAJRSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.05
ALogP
5
HBA
5
HBD
118.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Ki | 9.67 | 9.67 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.39 | 7.39 | 40.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 2.2 | nM | Cavia porcellus |
| Ke | - | - | Cavia porcellus |
| Ke | - | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.214 | nM | 9.67 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
| Delta-type opioid receptor | Ki | = | 33.0 | nM | 7.48 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
| Mu-type opioid receptor | Ki | = | 40.8 | nM | 7.39 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893314 | 10.1021/jm0000665 | Kappa-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Mu-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Delta-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Opioid receptors; mu & kappa | 1 |
| 10893314 | 10.1021/jm0000665 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine