Compound Detail
CHEMBL1795711
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O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc(I)c1
Basic Information
| ChEMBL ID | CHEMBL1795711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGAFDGWRFOJPRY-XGTKUTNFSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
572.4
MW (Da)
3.36
ALogP
5
HBA
3
HBD
82.0
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 10.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | Ki | 10.52 | 10.52 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.8 | 9.8 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.64 | 9.64 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 9.62 | 9.62 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 9.24 | 9.24 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.03 | nM | 10.52 | Displacement of [125I]-BNtxA from mouse cloned KOR-1 expressed in CHO cell membr... | 22734622 |
| Mu-type opioid receptor | Ki | = | 0.11 | nM | 9.96 | Displacement of [125I]-BNtxA from mouse cloned MOR-1 expressed in CHO cell membr... | 22734622 |
| Unchecked | Ki | = | 0.16 | nM | 9.8 | Displacement of [125I]-BNtxA from Mu-type opioid receptor exon 11-associated tru... | 22734622 |
| Kappa-type opioid receptor | Ki | = | 0.23 | nM | 9.64 | Displacement of [3H]-U69593 from KOR-1 expressed in CHO cells after 60 mins | 21621410 |
| Delta-type opioid receptor | Ki | = | 0.24 | nM | 9.62 | Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membr... | 22734622 |
| Delta-type opioid receptor | Ki | = | 0.58 | nM | 9.24 | Displacement of [3H]-DPDPE from DOR-1 expressed in CHO cells after 60 mins | 21621410 |
| Mu-type opioid receptor | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]-DAMGO from MOR-1 expressed in CHO cells after 150 mins | 21621410 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28288109 | 10.1038/nchembio.2334 | Mas-related G-protein coupled receptor member X2 | 4 |
| 21621410 | 10.1016/j.bmcl.2011.05.008 | Mu-type opioid receptor | 1 |
| 21621410 | 10.1016/j.bmcl.2011.05.008 | Kappa-type opioid receptor | 1 |
| 21621410 | 10.1016/j.bmcl.2011.05.008 | Delta-type opioid receptor | 1 |
| 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