Compound Detail
CHEMBL4077833
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Basic Information
| ChEMBL ID | CHEMBL4077833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGEGLNLPWZDEEJ-SQEIEAQLSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
351.5
MW (Da)
3.82
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.98
IC50 2 meas. best 6.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.98 | 7.98 | 10.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.22 | 7.22 | 60.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| mu/kappa opioid receptor CHEMBL3038518 | IC50 | 6.71 | 6.71 | 194.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.1 | 793.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 10.51 | nM | 7.98 | Displacement of [3H]-(+)-U69,593 from KOR in guinea pig brain membranes by liqui... | 28734666 |
| Mu-type opioid receptor | Ki | = | 60.0 | nM | 7.22 | Displacement of [3H]-DAMGO from MOR in rat brain membranes by liquid scintillati... | 28734666 |
| Delta-type opioid receptor | Ki | = | 160.0 | nM | 6.8 | Displacement of [3H]-DPDPE from DOR in rat brain membranes by liquid scintillati... | 28734666 |
| mu/kappa opioid receptor | IC50 | = | 194.4 | nM | 6.71 | Agonist activity at MOR/KOR in Dunkin-Hartley guinea pig ileum assessed as inhib... | 28734666 |
| Unchecked | IC50 | = | 793.5 | nM | 6.1 | Agonist activity at DOR in CD-1 mouse vasa deferentia assessed as inhibition of ... | 28734666 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28734666 | 10.1016/j.bmc.2017.07.021 | Unchecked | 3 |
| 28734666 | 10.1016/j.bmc.2017.07.021 | Kappa-type opioid receptor | 2 |
| 28734666 | 10.1016/j.bmc.2017.07.021 | mu/kappa opioid receptor | 1 |
| 28734666 | 10.1016/j.bmc.2017.07.021 | Mu-type opioid receptor | 1 |
| 28734666 | 10.1016/j.bmc.2017.07.021 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine