Compound Detail
CHEMBL453067
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COCCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL453067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWRZMVNMDPUMHU-UHFFFAOYSA-N |
5
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
5.51
ALogP
5
HBA
1
HBD
79.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.58
Ki 2 meas. best 8.52
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL3764 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.21 | 5.21 | 6200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | Ki | = | 3.0 | nM | 8.52 | Binding affinity to human urotensin-2 receptor | 18524591 |
| Kappa-type opioid receptor | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at kappa opioid receptor | 18524591 |
| Cytochrome P450 3A4 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of CYP3A4 | 18524591 |
| Cytochrome P450 2D6 | IC50 | = | 6200.0 | nM | 5.21 | Inhibition of CYP2D6 | 18524591 |
| Unchecked | Ki | = | 17000.0 | nM | 4.77 | 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 | 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