Detailed information for compound 1625679
Basic information
Technical information
- Name: Unnamed compound
- MW: 538.231 | Formula: C25H18Br2N2O2
-
H donors: 0
H acceptors: 1
LogP: 7.04
Rotable bonds: 5
Rule of 5 violations (Lipinski): 2 - SMILES: Brc1ccc(cc1)C(=O)C[n+]1ccn(c1)c1ccc(cc1)c1cc2c(o1)cccc2.[Br-]
- InChi: 1S/C25H18BrN2O2.BrH/c26-21-9-5-18(6-10-21)23(29)16-27-13-14-28(17-27)22-11-7-19(8-12-22)25-15-20-3-1-2-4-24(20)30-25;/h1-15,17H,16H2;1H/q+1;/p-1
- InChiKey: SXOQSSLMYDRUCB-UHFFFAOYSA-M
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 |
|---|---|---|---|---|
| Brugia malayi | acetylcholine receptor protein, alpha-like chain, putative | 0.2744 | 1 | 1 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.2435 | 0.7911 | 0.7911 |
| Brugia malayi | nicotinic acetylcholine receptor alpha subunit, putative | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | ACC-1 protein | 0.2744 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor beta 1 subunit | 0.2744 | 1 | 1 |
| Onchocerca volvulus | 0.2744 | 1 | 1 | |
| Brugia malayi | acetylcholine receptor, alpha-type subunit unc-38 precursor | 0.2744 | 1 | 1 |
| Brugia malayi | Hypothetical glycine receptor like protein T20B12.9 in chromosome III | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.2744 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.2744 | 1 | 1 |
| Brugia malayi | acetylcholine receptor alpha subunit precursor, putative | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | acetylcholine receptor alpha subunit | 0.2744 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | glutamate-gated chloride channel alpha3A subunit | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | GABA receptor subunit | 0.1478 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.1438 | 0.1438 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.2744 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.1478 | 0.1438 | 0.1438 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2744 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | nicotinic acetylcholine receptor alpha subunit | 0.2744 | 1 | 1 |
| Schistosoma mansoni | nicotinic acetylcholine receptor alpha | 0.1478 | 0.1438 | 0.1438 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta2-like) | 0.2744 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor subunit alpha 8 | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor subunit type | 0.2744 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.2744 | 1 | 1 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | nAChR subunit | 0.1478 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | nicotinic acetylcholine receptor non-alpha subunit | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | LGC-31 protein | 0.2744 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2744 | 1 | 1 |
| Schistosoma mansoni | neurotransmitter gated ion channel | 0.1478 | 0.1438 | 0.1438 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | Cys loop ligand gated ion channel subunit | 0.2744 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.1438 | 0.1438 |
| Schistosoma mansoni | nAChR subunit | 0.2744 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.2744 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | neuronal acetylcholine receptor subunit alpha 4 | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | excitatory GABA receptor EXP-1A | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.1438 | 0.1438 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor a11 subunit | 0.2744 | 1 | 1 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.2744 | 1 | 1 |
| Echinococcus granulosus | neuronal acetylcholine receptor subunit alpha 4 | 0.2744 | 1 | 1 |
| Trypanosoma cruzi | developmentally regulated phosphoprotein, putative | 0.2435 | 0.7911 | 0.5 |
| Echinococcus multilocularis | acetylcholine receptor subunit beta 1 | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Onchocerca volvulus | 0.2744 | 1 | 1 | |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.2744 | 1 | 1 |
| Onchocerca volvulus | 0.2744 | 1 | 1 | |
| Brugia malayi | kinase, mitochondrial precursor | 0.2435 | 0.7911 | 0.7911 |
| Schistosoma mansoni | Cys-loop ligand gated ion channel subunit | 0.2744 | 1 | 1 |
| Onchocerca volvulus | 0.2744 | 1 | 1 | |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2744 | 1 | 1 |
| Echinococcus granulosus | nicotinic acetylcholine receptor a11 subunit | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | nAChR subunit | 0.2744 | 1 | 1 |
| Onchocerca volvulus | Putative nachr subunit | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Onchocerca volvulus | 0.1478 | 0.1438 | 0.1438 | |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor subunit alpha 8 | 0.2744 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-beta-like) | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2435 | 0.7911 | 0.7911 |
| Loa Loa (eye worm) | ligand-Gated ion Channel family member | 0.2744 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.2744 | 1 | 1 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.23 | 0.6995 | 0.6995 |
| Echinococcus granulosus | nAChR subunit | 0.1478 | 0.1438 | 0.1438 |
| Leishmania major | developmentally regulated phosphoprotein-like protein | 0.2435 | 0.7911 | 0.5 |
| Echinococcus granulosus | nicotinic acetylcholine receptor alpha subunit | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor beta 1 subunit | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Brugia malayi | gamma-aminobutyric-acid receptor beta subunit precursor | 0.2744 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.1438 | 0.1438 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.1478 | 0.1438 | 0.1438 |
| Echinococcus multilocularis | nicotinic acetylcholine receptor alpha subunit | 0.2744 | 1 | 1 |
| Onchocerca volvulus | 0.2744 | 1 | 1 | |
| Echinococcus granulosus | nAChR subunit | 0.2744 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.1438 | 0.1438 |
| Brugia malayi | Hypothetical glycine receptor like protein T20B12.9 in chromosome III | 0.1478 | 0.1438 | 0.1438 |
| Echinococcus granulosus | Cys loop ligand gated ion channel subunit | 0.2744 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.1438 | 0.1438 |
| Echinococcus granulosus | glycine receptor subunit beta | 0.2744 | 1 | 1 |
| Schistosoma mansoni | nAChR subunit (ShAR1-alpha-like) | 0.2744 | 1 | 1 |
| Echinococcus granulosus | glycine receptor subunit alpha 1 | 0.2744 | 1 | 1 |
| Onchocerca volvulus | 0.1478 | 0.1438 | 0.1438 | |
| Brugia malayi | Neurotransmitter-gated ion-channel ligand binding domain containing protein | 0.2744 | 1 | 1 |
| Onchocerca volvulus | 0.2744 | 1 | 1 | |
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.2435 | 0.7911 | 0.7911 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.1438 | 0.1438 |
| Echinococcus multilocularis | glycine receptor subunit beta | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Echinococcus granulosus | Pyruvate dehydrogenase lipoamide kinase | 0.2435 | 0.7911 | 0.7911 |
| Brugia malayi | Neurotransmitter-gated ion-channel transmembrane region family protein | 0.1478 | 0.1438 | 0.1438 |
| Schistosoma mansoni | nAChR subunit | 0.2744 | 1 | 1 |
| Brugia malayi | glutamate-gated chloride channel alpha3A subunit, putative | 0.1478 | 0.1438 | 0.1438 |
| Loa Loa (eye worm) | hypothetical protein | 0.1478 | 0.1438 | 0.1438 |
| Trypanosoma brucei | developmentally regulated phosphoprotein | 0.2435 | 0.7911 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Brugia malayi | Cation transporter family protein | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | ACC-1 protein | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | Pyruvate dehydrogenase (lipoamide) kinase | 0.2435 | 0.7911 | 0.7911 |
| Schistosoma mansoni | nAChR subunit | 0.2744 | 1 | 1 |
| Schistosoma mansoni | pyruvate dehydrogenase | 0.23 | 0.6995 | 0.6995 |
| Brugia malayi | nicotinic acetylcholine receptor beta-1 chain precursor | 0.2744 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2744 | 1 | 1 |
| Echinococcus granulosus | acetylcholine receptor subunit beta 1 | 0.2744 | 1 | 1 |
| Echinococcus multilocularis | glycine receptor subunit alpha 1 | 0.2744 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.1478 | 0.1438 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 3.39 uM | Cytotoxicity against human SMMC7721 cells after 48 hrs by MTT assay | ChEMBL. | 22440627 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 22440627 |
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: CHEMBL2019075
Bibliographic References
No literature references available for this target.
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