Compound Detail
CHEMBL254153
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CN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL254153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXWCQEQIPYCSAM-XUZZJYLKSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
5.30
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.59
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.8
EC50 1 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urotensin-2 receptor CHEMBL3764 | Ki | 5.8 | 5.8 | 1584.9 | 2 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urotensin-2 receptor | Ki | = | 1584.89 | nM | 5.8 | Displacement of [125I]human urotensin 2 from human recombinant urotensin 2 recep... | 18420409 |
| Urotensin-2 receptor | Ki | = | 1600.0 | nM | 5.8 | Binding affinity to human urotensin-2 receptor | 18524591 |
| Kappa-type opioid receptor | EC50 | = | 2000.0 | nM | 5.7 | Agonist activity at kappa opioid receptor | 18524591 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18420409 | 10.1016/j.bmcl.2008.03.078 | Urotensin-2 receptor | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine