Compound Detail
CHEMBL610799
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
CCCN/C(=N\CC1CC1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
Basic Information
| ChEMBL ID | CHEMBL610799 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUUJBRRBZNBKAX-ZLFJBEIYSA-N |
3
Targets
3
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
567.7
MW (Da)
4.75
ALogP
5
HBA
5
HBD
105.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.81 | 7.81 | 15.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.65 | 7.65 | 22.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 3.26 | nM | - |
| Ke | 6.31 | nM | - |
| Ke | 0.08 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.38 | nM | 8.62 | Binding affinity against cloned human Opioid receptor kappa 1 transfected into c... | 14640558 |
| Delta-type opioid receptor | Ki | = | 15.48 | nM | 7.81 | Binding affinity against cloned human Opioid receptor delta 1 transfected into c... | 14640558 |
| Mu-type opioid receptor | Ki | = | 22.44 | nM | 7.65 | Binding affinity against cloned human Opioid receptor mu 1 transfected into chin... | 14640558 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14640558 | 10.1021/jm0309203 | Mu-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Delta-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Kappa-type opioid receptor | 2 |
| 14640558 | 10.1021/jm0309203 | Opioid receptors; mu & kappa | 2 |
| 14640558 | 10.1021/jm0309203 | Opioid receptors; delta & kappa | 2 |
Data from ChEMBL 36 via Core Engine