Detailed information for compound 72438
Basic information
Technical information
- Name: Unnamed compound
- MW: 493.392 | Formula: C26H25BrN2O3
-
H donors: 3
H acceptors: 2
LogP: 3.83
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: Oc1ccc2c3c1O[C@H]1[C@]43CCN(C(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+/m0/s1
- InChiKey: KXQMACNKPIFADJ-VCCHHJRHSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | proto oncogene serine:threonine protein kinase | 0.0355 | 0.5166 | 0.5166 |
| Loa Loa (eye worm) | CAMK/PIM protein kinase | 0.0355 | 0.5166 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0355 | 0.5166 | 1 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | 0.0634 | 1 | 1 |
| Brugia malayi | Serine/threonine-protein kinase Pim-3 | 0.0355 | 0.5166 | 1 |
| Plasmodium falciparum | cysteine repeat modular protein 1 | 0.0057 | 0 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0355 | 0.5166 | 1 |
| Echinococcus multilocularis | proto oncogene serine:threonine protein kinase | 0.0355 | 0.5166 | 0.5166 |
| Loa Loa (eye worm) | CAMK/PIM protein kinase | 0.0355 | 0.5166 | 1 |
| Plasmodium vivax | cysteine repeat modular protein 1, putative | 0.0057 | 0 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0057 | 0 | 0.5 |
| Onchocerca volvulus | Serine\/threonine protein kinase homolog | 0.0355 | 0.5166 | 1 |
| Toxoplasma gondii | PAN domain-containing protein | 0.0306 | 0.4327 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.0057 | 0 | 0.5 |
| Toxoplasma gondii | PAN domain-containing protein | 0.0306 | 0.4327 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 ratio (functional) | = 1.7 | Opioid receptor kappa antagonistic activity was measured by the displacement of ethylketazocine in the guinea pig ileum at a concentration of 100 nM | ChEMBL. | 2160538 |
| IC50 ratio (functional) | = 1.7 | Opioid receptor kappa 1 antagonistic activity was measured by the displacement of ethylketazocine in the guinea pig ileum at a concentration of 100 nM | ChEMBL. | 2160538 |
| IC50 ratio (functional) | = 2.2 | Opioid receptor mu antagonistic activity was measured by the displacement of morphine in the guinea pig ileum at a concentration of 100 nM | ChEMBL. | 2160538 |
| IC50 ratio (functional) | = 2.2 | Opioid receptor mu 1 antagonistic activity was measured by the displacement of morphine in the guinea pig ileum at a concentration of 100 nM | ChEMBL. | 2160538 |
| IC50 ratio (functional) | = 85 | Opioid receptor delta antagonistic activity was measured by the displacement of DADLE in the mouse vas deferens at a concentration of 100 nM | ChEMBL. | 2160538 |
| IC50 ratio (functional) | = 85 | Opioid receptor delta 1 antagonistic activity was measured by the displacement of DADLE in the mouse vas deferens at a concentration of 100 nM | ChEMBL. | 2160538 |
| 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 |
| Selectivity ratio (binding) | = 71 | Selectivity ratio was determined from Ke value of Opioid receptor mu 1 and Opioid receptor delta 1 | ChEMBL. | 2160538 |
| Selectivity ratio (binding) | > 121 | Selectivity ratio was determined from Ke value of Opioid receptor kappa 1 and Opioid receptor delta 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: 172247
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.