Compound Detail
CHEMBL296693
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O=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL296693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPKXTHDVAPAPMQ-VPJFHMJASA-N |
3
Targets
5
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
507.0
MW (Da)
3.81
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.54
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 10.0
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 10.0 | 10.0 | 0.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.7 | 8.51 | 0.2 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.3 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.1 | nM | 10.0 | Compound was evaluated for binding affinity against [3H]- DAMGO labeled mu opioi... | - |
| Kappa-type opioid receptor | Ki | = | 0.2 | nM | 9.7 | Compound was evaluated for binding affinity against [3H]- U-69593 labeled kappa1... | - |
| Kappa-type opioid receptor | IC50 | = | 2.2 | nM | 8.66 | Compound was evaluated for kappa opioid receptor mediated agonistic effect in el... | - |
| Delta-type opioid receptor | Ki | = | 5.0 | nM | 8.3 | Compound was evaluated for binding affinity against [3H]- Cl-DPDPE labeled Opioi... | - |
| Kappa-type opioid receptor | Ki | = | 48.3 | nM | 7.32 | Compound was evaluated for binding affinity against [3H]- bremazocine labeled ka... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00583-F | Kappa-type opioid receptor | 4 |
| - | 10.1016/0960-894X(95)00583-F | Mu-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00583-F | Delta-type opioid receptor | 1 |
| - | 10.1016/0960-894X(95)00583-F | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine