Compound Detail
CHEMBL4079574
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Basic Information
| ChEMBL ID | CHEMBL4079574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYDXCISEJYSSCH-NRVXSKMLSA-N |
7
Targets
7
Activities
3
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
337.5
MW (Da)
3.65
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
EC50 2 meas. best 8.18
IC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.65 | 8.65 | 2.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.18 | 8.18 | 6.6 | 1 |
| mu/kappa opioid receptor CHEMBL3038518 | IC50 | 8.0 | 8.0 | 9.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.93 | 7.93 | 11.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.84 | 7.84 | 14.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 5.4 | nM | Mus musculus |
| Ke | 9.0 | nM | Cavia porcellus |
| Ke | 21.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]-DAMGO from MOR in rat brain membranes by liquid scintillati... | 28734666 |
| Delta-type opioid receptor | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H]-DPDPE from DOR in rat brain membranes by liquid scintillati... | 28734666 |
| Kappa-type opioid receptor | Ki | = | 2.22 | nM | 8.65 | Displacement of [3H]-(+)-U69,593 from KOR in guinea pig brain membranes by liqui... | 28734666 |
| Mu-type opioid receptor | EC50 | = | 6.607 | nM | 8.18 | Agonist activity at Rluc-tagged MOR receptor (unknown origin) expressed in human... | 30822708 |
| mu/kappa opioid receptor | IC50 | = | 9.9 | nM | 8.0 | Agonist activity at MOR/KOR in Dunkin-Hartley guinea pig ileum assessed as inhib... | 28734666 |
| Unchecked | IC50 | = | 11.8 | nM | 7.93 | Agonist activity at DOR in CD-1 mouse vasa deferentia assessed as inhibition of ... | 28734666 |
| Delta-type opioid receptor | EC50 | = | 14.45 | nM | 7.84 | Agonist activity at Rluc-tagged DOR receptor (unknown origin) expressed in human... | 30822708 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28734666 | 10.1016/j.bmc.2017.07.021 | Rattus norvegicus | 4 |
| 28734666 | 10.1016/j.bmc.2017.07.021 | Unchecked | 4 |
| 28734666 | 10.1016/j.bmc.2017.07.021 | Kappa-type opioid receptor | 3 |
| 30822708 | 10.1016/j.ejmech.2019.02.043 | Mu-type opioid receptor | 3 |
| 30822708 | 10.1016/j.ejmech.2019.02.043 | Delta-type opioid receptor | 3 |
| 28734666 | 10.1016/j.bmc.2017.07.021 | Mu-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 | Delta-type opioid receptor | 1 |
| 30822708 | 10.1016/j.ejmech.2019.02.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine