Compound Detail
CHEMBL4555496
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O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)COCCF)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
Basic Information
| ChEMBL ID | CHEMBL4555496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GWEPFMIMGIROJU-AWRGLXIESA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
500.4
MW (Da)
3.58
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.54
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.82
EC50 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.0 | 7.32 | 10.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.11 | 7.11 | 77.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 10.0 | nM | 8.0 | Agonist activity at human KOR expressed in HEK293T cells assessed as inhibition ... | 30543421 |
| Kappa-type opioid receptor | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mi... | 30543421 |
| Kappa-type opioid receptor | Ki | = | 77.0 | nM | 7.11 | Displacement of [3H]diprenorphine from human KOR expressed in HEK293T cell membr... | 30543421 |
| Kappa-type opioid receptor | EC50 | = | 227.0 | nM | 6.64 | Agonist activity at Tango-KOR (unknown origin) expressed in HTLA cells harboring... | 30543421 |
| Delta-type opioid receptor | Ki | = | 1100.0 | nM | 5.96 | Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 1... | 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 | Delta-type opioid receptor | 2 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Mu-type opioid receptor | 1 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Sigma non-opioid intracellular receptor 1 | 1 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Sigma intracellular receptor 2 | 1 |
| 30543421 | 10.1021/acs.jmedchem.8b01609 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine