Compound Detail
CHEMBL4438714
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O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(F)cc2)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4438714 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNPXHBMZSULUKK-OHSXHVKISA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
5.40
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.55
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.38
EC50 2 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.5 | 7.055 | 32.0 | 2 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.4 | 6.4 | 397.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 32.0 | nM | 7.5 | Agonist activity at human KOR expressed in HEK293T cells assessed as inhibition ... | 30543421 |
| Kappa-type opioid receptor | Ki | = | 42.0 | nM | 7.38 | Displacement of [3H]diprenorphine from human KOR expressed in HEK293T cell membr... | 30543421 |
| Kappa-type opioid receptor | Ki | = | 81.0 | nM | 7.09 | Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mi... | 30543421 |
| Kappa-type opioid receptor | EC50 | = | 247.0 | nM | 6.61 | Agonist activity at Tango-KOR (unknown origin) expressed in HTLA cells harboring... | 30543421 |
| Delta-type opioid receptor | Ki | = | 397.0 | nM | 6.4 | Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 1... | 30543421 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1600.0 | nM | 5.8 | Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain me... | 30543421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Kappa-type opioid receptor | 6 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Sigma non-opioid intracellular receptor 1 | 2 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Delta-type opioid receptor | 2 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Mu-type opioid receptor | 1 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine