Compound Detail
CHEMBL453329
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COc1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL453329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFWGEKHPBVFSFW-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
584.5
MW (Da)
4.93
ALogP
6
HBA
0
HBD
71.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.0
Ki 2 meas. best 8.3
EC50 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL3764 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.66 | 4.66 | 22000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 140.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 496.15 | nM | Rattus norvegicus |
| F | 30.0 | % | Rattus norvegicus |
| T1/2 | 3.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | Ki | = | 5.0 | nM | 8.3 | Binding affinity to human urotensin-2 receptor | 18524591 |
| Kappa-type opioid receptor | EC50 | = | 160.0 | nM | 6.8 | Agonist activity at kappa opioid receptor | 18524591 |
| Cytochrome P450 3A4 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP3A4 | 18524591 |
| Cytochrome P450 2D6 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of CYP2D6 | 18524591 |
| Unchecked | Ki | = | 22000.0 | nM | 4.66 | Binding affinity to batrachotoxinin-sensitive rat brain sodium channel | 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 |
| 18524591 | 10.1016/j.bmcl.2008.05.058 | Aorta | 1 |
Data from ChEMBL 36 via Core Engine