Compound Detail
CHEMBL2163539
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C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(Br)c2)CC[C@@]3(O)[C@H]1C5
Basic Information
| ChEMBL ID | CHEMBL2163539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJXXUPOFOPPAEH-HJUABUFYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
511.4
MW (Da)
3.29
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.69 | 8.69 | 2.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 7.63 | 7.63 | 23.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.58 | nM | 8.8 | Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membr... | 22734622 |
| Unchecked | Ki | = | 2.05 | nM | 8.69 | Displacement of [125I]-BNtxA from Mu-type opioid receptor exon 11-associated tru... | 22734622 |
| Mu-type opioid receptor | Ki | = | 3.85 | nM | 8.41 | Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membr... | 22734622 |
| Delta-type opioid receptor | Ki | = | 23.37 | nM | 7.63 | Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membr... | 22734622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22734622 | 10.1021/jm300305c | Mu-type opioid receptor | 1 |
| 22734622 | 10.1021/jm300305c | Kappa-type opioid receptor | 1 |
| 22734622 | 10.1021/jm300305c | Delta-type opioid receptor | 1 |
| 22734622 | 10.1021/jm300305c | Unchecked | 1 |
| 22734622 | 10.1021/jm300305c | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine