Compound Detail
CHEMBL4463652
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O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cn(CCF)nn2)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4463652 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGINONNTZRVLHI-SONWIMMPSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
3.83
ALogP
6
HBA
0
HBD
57.5
PSA (Ų)
0.55
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.25
EC50 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.55 | 7.96 | 2.8 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.25 | 8.25 | 5.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.38 | 6.38 | 413.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.24 | 6.24 | 573.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 2.8 | nM | 8.55 | Agonist activity at human KOR expressed in HEK293T cells assessed as inhibition ... | 30543421 |
| Kappa-type opioid receptor | Ki | = | 5.6 | nM | 8.25 | Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mi... | 30543421 |
| Kappa-type opioid receptor | EC50 | = | 43.0 | nM | 7.37 | Agonist activity at Tango-KOR (unknown origin) expressed in HTLA cells harboring... | 30543421 |
| Kappa-type opioid receptor | Ki | = | 46.0 | nM | 7.34 | Displacement of [3H]diprenorphine from human KOR expressed in HEK293T cell membr... | 30543421 |
| Delta-type opioid receptor | Ki | = | 413.0 | nM | 6.38 | Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 1... | 30543421 |
| Mu-type opioid receptor | Ki | = | 573.0 | nM | 6.24 | Displacement of [3H]DAMGO from MOR in guinea pig brain membranes after 120 mins ... | 30543421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30543421 | 10.1021/acs.jmedchem.8b01609 | T-cell | 10 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Mus musculus | 9 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Kappa-type opioid receptor | 6 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Unchecked | 5 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Dendritic cell | 5 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Mu-type opioid receptor | 2 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Delta-type opioid receptor | 2 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Sigma non-opioid intracellular receptor 1 | 1 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Sigma intracellular receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine