Compound Detail
CHEMBL354392
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
C=CCn1c(CNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)nc2ccccc21
Basic Information
| ChEMBL ID | CHEMBL354392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UZQBGPGDTHZZAU-WNJJXGMVSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
537.7
MW (Da)
3.68
ALogP
6
HBA
3
HBD
113.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.89
IC50 1 meas. best 7.14
Kd 1 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Kd | 9.34 | 9.34 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.13 | nM | 9.89 | Displacement of [3H]deltorphin II from rat delta opioid receptor in brain P2 syn... | 16366592 |
| Mu-type opioid receptor | Ki | = | 0.44 | nM | 9.36 | Displacement of [3H]DAMGO from rat mu opioid receptor in brain P2 synaptosomes | 16366592 |
| Delta-type opioid receptor | Kd | = | 0.4571 | nM | 9.34 | Functional bioactivity against delta opioid receptor in mouse vas deferens | 16366592 |
| Mu-type opioid receptor | IC50 | = | 72.0 | nM | 7.14 | Functional bioactivity against mu opioid receptor in guinea-pig ileum | 16366592 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16366592 | 10.1021/jm058259l | Delta-type opioid receptor | 3 |
| 16366592 | 10.1021/jm058259l | Mu-type opioid receptor | 2 |
| 16366592 | 10.1021/jm058259l | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine