Compound Detail
CHEMBL452808
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
CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL452808 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODYPAHVIPOBHBB-AREMUKBSSA-N |
5
Targets
5
Activities
3
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
554.5
MW (Da)
4.92
ALogP
5
HBA
0
HBD
62.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.38
Ki 2 meas. best 6.2
EC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Urotensin-2 receptor CHEMBL3764 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.03 | 5.03 | 9400.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 130.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 414.81 | nM | Rattus norvegicus |
| F | 17.0 | % | Rattus norvegicus |
| T1/2 | 2.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 40.0 | nM | 7.4 | Agonist activity at kappa opioid receptor | 18524591 |
| Urotensin-2 receptor | Ki | = | 630.0 | nM | 6.2 | Binding affinity to human urotensin-2 receptor | 18524591 |
| Cytochrome P450 3A4 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of CYP3A4 | 18524591 |
| Unchecked | Ki | = | 9400.0 | nM | 5.03 | Binding affinity to batrachotoxinin-sensitive rat brain sodium channel | 18524591 |
| Cytochrome P450 2D6 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of CYP2D6 | 18524591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Rattus norvegicus | 5 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Urotensin-2 receptor | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Kappa-type opioid receptor | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Unchecked | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Cytochrome P450 2D6 | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine