Compound Detail
CHEMBL297756
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(/C=C/C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)cc1
Basic Information
| ChEMBL ID | CHEMBL297756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JZKZQHCZPOYVJT-GPBMLUTFSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
3.46
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.64
IC50 2 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.22 | 7.995 | 0.6 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 7.9 | 7.9 | 12.6 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | IC50 | 4.77 | 4.77 | 17100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 0.2 | nM | Cavia porcellus |
| Ke | - | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.23 | nM | 9.64 | Compound was evaluated for binding affinity against [3H]- DAMGO labeled mu opioi... | - |
| Kappa-type opioid receptor | Ki | = | 0.6 | nM | 9.22 | Compound was evaluated for binding affinity against [3H]- U-69593 labeled kappa1... | - |
| Delta-type opioid receptor | Ki | = | 9.6 | nM | 8.02 | Compound was evaluated for binding affinity against [3H]- Cl-DPDPE labeled Opioi... | - |
| Kappa-type opioid receptor | IC50 | = | 12.6 | nM | 7.9 | Compound was evaluated for kappa opioid receptor mediated agonistic effect in el... | - |
| Kappa-type opioid receptor | Ki | = | 171.4 | nM | 6.77 | Compound was evaluated for binding affinity against [3H]- bremazocine labeled ka... | - |
| Kappa-type opioid receptor | IC50 | = | 17100.0 | nM | 4.77 | Compound was evaluated for kappa opioid receptor mediated agonistic effect in mo... | - |
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 |
| - | 10.1016/0960-894X(95)00583-F | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine