Detailed information for compound 1107055
Basic information
Technical information
- Name: Unnamed compound
- MW: 493.392 | Formula: C26H25BrN2O3
-
H donors: 3
H acceptors: 2
LogP: 4
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1[nH]c1c2cccc1Br)CC1CC1
- InChi: 1S/C26H25BrN2O3/c27-17-3-1-2-15-16-11-26(31)19-10-14-6-7-18(30)23-20(14)25(26,8-9-29(19)12-13-4-5-13)24(32-23)22(16)28-21(15)17/h1-3,6-7,13,19,24,28,30-31H,4-5,8-12H2/t19-,24+,25+,26-/m1/s1
- InChiKey: KXQMACNKPIFADJ-UAZYKBCHSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | opioid receptor, delta 1 | Starlite/ChEMBL | References |
| Cavia porcellus | Kappa opioid receptor | Starlite/ChEMBL | References |
| Cavia porcellus | Mu opioid receptor | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | Get druggable targets OG5_139759 | All targets in OG5_139759 |
| Echinococcus granulosus | tm gpcr rhodopsin | Get druggable targets OG5_139759 | All targets in OG5_139759 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | CAMK/PIM protein kinase | 0.0355 | 0.5166 | 1 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | 0.0634 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0355 | 0.5166 | 1 |
| Toxoplasma gondii | PAN domain-containing protein | 0.0306 | 0.4327 | 1 |
| Plasmodium falciparum | cysteine repeat modular protein 1 | 0.0057 | 0 | 0.5 |
| Echinococcus granulosus | proto oncogene serine:threonine protein kinase | 0.0355 | 0.5166 | 0.5166 |
| Toxoplasma gondii | PAN domain-containing protein | 0.0306 | 0.4327 | 1 |
| Loa Loa (eye worm) | CAMK/PIM protein kinase | 0.0355 | 0.5166 | 1 |
| Onchocerca volvulus | Serine\/threonine protein kinase homolog | 0.0355 | 0.5166 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0057 | 0 | 0.5 |
| Plasmodium vivax | cysteine repeat modular protein 1, putative | 0.0057 | 0 | 0.5 |
| Brugia malayi | Protein kinase domain containing protein | 0.0355 | 0.5166 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.0057 | 0 | 0.5 |
| Brugia malayi | Serine/threonine-protein kinase Pim-3 | 0.0355 | 0.5166 | 1 |
| Echinococcus multilocularis | proto oncogene serine:threonine protein kinase | 0.0355 | 0.5166 | 0.5166 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Ke (functional) | = 1.2 nM | Antagonist potency was determined as the ratio of [antagonist] to (IC50 ratio-1) for opioid receptor delta 1 | ChEMBL. | 2160538 |
| Ke (functional) | = 83 nM | Antagonist potency was determined as the ratio of [antagonist] to (IC50 ratio-1) for Opioid receptor mu 1 | ChEMBL. | 2160538 |
| Ke (functional) | > 143 nM | Antagonist potency was determined as the ratio of [antagonist] to (IC50 ratio-1) for Opioid receptor kappa 1 | ChEMBL. | 2160538 |
| Ki (binding) | = 0.14 nM | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of opioid receptor delta | ChEMBL. | 2160538 |
| Ki (binding) | = 0.14 nM | Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1 | ChEMBL. | 2160538 |
| Ki (binding) | = 29 nM | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of opioid receptor mu | ChEMBL. | 2160538 |
| Ki (binding) | = 29 nM | Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of Opioid receptor mu 1 | ChEMBL. | 2160538 |
| Ki (binding) | = 333 nM | Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of opioid receptor kappa | ChEMBL. | 2160538 |
| Ki (binding) | = 333 nM | Binding affinity was measured by the displacement of [3H]- EK in guinea pig brain membrane of Opioid receptor kappa 1 | ChEMBL. | 2160538 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL610009
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.