Compound Detail
CHEMBL466921
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Basic Information
| ChEMBL ID | CHEMBL466921 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOZUPJZIFKSWPZ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names
Molecular Properties
483.4
MW (Da)
6.27
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
EC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nociceptin receptor CHEMBL2014 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Nociceptin receptor CHEMBL2014 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.9 | 6.9 | 126.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.12 | 6.12 | 752.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.02 | 6.02 | 947.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.98 | 5.98 | 1039.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 613.93 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 33.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 250.0 | nM | Rattus norvegicus |
| F | 45.0 | % | Rattus norvegicus |
| T1/2 | 1.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nociceptin receptor | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at human NOP assessed as stimulation of GDP-induced [35S]GTPgam... | 19339177 |
| Nociceptin receptor | Ki | = | 16.0 | nM | 7.8 | Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed... | 19339177 |
| Mu-type opioid receptor | Ki | = | 126.0 | nM | 6.9 | Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO... | 19339177 |
| Kappa-type opioid receptor | Ki | = | 752.0 | nM | 6.12 | Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in ... | 19339177 |
| Mu-type opioid receptor | EC50 | = | 947.0 | nM | 6.02 | Agonist activity at human mu opioid assessed as stimulation of GDP-induced [35S]... | 19339177 |
| Delta-type opioid receptor | Ki | = | 1039.0 | nM | 5.98 | Displacement of [3H]diprenorphine from human delta opioid receptor expressed in ... | 19339177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19339177 | 10.1016/j.bmcl.2009.03.031 | Rattus norvegicus | 7 |
| 19339177 | 10.1016/j.bmcl.2009.03.031 | Nociceptin receptor | 2 |
| 19339177 | 10.1016/j.bmcl.2009.03.031 | Mu-type opioid receptor | 2 |
| 19339177 | 10.1016/j.bmcl.2009.03.031 | Cavia porcellus | 2 |
| 19339177 | 10.1016/j.bmcl.2009.03.031 | Kappa-type opioid receptor | 1 |
| 19339177 | 10.1016/j.bmcl.2009.03.031 | Delta-type opioid receptor | 1 |
| 19339177 | 10.1016/j.bmcl.2009.03.031 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine