Compound Detail
CHEMBL453075
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CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL453075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODYPAHVIPOBHBB-SANMLTNESA-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 5.04
Ki 2 meas. best 7.8
EC50 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL3764 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.1 | 6.1 | 800.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.11 | 5.11 | 7700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 120.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 360.7 | nM | Rattus norvegicus |
| F | 43.0 | % | Rattus norvegicus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | Ki | = | 16.0 | nM | 7.8 | Binding affinity to human urotensin-2 receptor | 18524591 |
| Kappa-type opioid receptor | EC50 | = | 800.0 | nM | 6.1 | Agonist activity at kappa opioid receptor | 18524591 |
| Unchecked | Ki | = | 7700.0 | nM | 5.11 | Binding affinity to batrachotoxinin-sensitive rat brain sodium channel | 18524591 |
| Cytochrome P450 3A4 | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of CYP3A4 | 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 | Unchecked | 2 |
| 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 | Cytochrome P450 2D6 | 1 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine