Detailed information for compound 1789018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.135 | Formula: C19H16Br2O5
  • H donors: 2 H acceptors: 3 LogP: 5.97 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C(/c1c2Oc3cc(O)c(c(c3C(=O)Oc2c(c(c1Br)O)C)C)Br)\C
  • InChi: 1S/C19H16Br2O5/c1-5-7(2)12-15(21)16(23)9(4)17-18(12)25-11-6-10(22)14(20)8(3)13(11)19(24)26-17/h5-6,22-23H,1-4H3/b7-5+
  • InChiKey: RGSZQYGOOIOMMO-FNORWQNLSA-N  


Substructure search Similarity search

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
Treponema pallidum NADH oxidase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0175 0.0907 0.0896
Echinococcus multilocularis axis inhibition protein axin 0.0175 0.0907 0.1008
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0012 0.0013
Loa Loa (eye worm) hypothetical protein 0.005 0.0186 0.0175
Trypanosoma brucei trypanothione reductase 0.0051 0.0191 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0053 0.0041
Entamoeba histolytica hypothetical protein 0.0175 0.0907 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.002 0.0012 0.0623
Onchocerca volvulus 0.0027 0.0056 0.2509
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0175 0.0907 0.0907
Mycobacterium tuberculosis Probable dehydrogenase 0.0115 0.0565 0.8837
Loa Loa (eye worm) hypothetical protein 0.0175 0.0907 0.0896
Echinococcus granulosus Polycystic kidney disease protein 0.002 0.0012 0.0013
Echinococcus granulosus thioredoxin glutathione reductase 0.0051 0.0191 0.0212
Trypanosoma cruzi trypanothione reductase, putative 0.0051 0.0191 1
Echinococcus multilocularis axis inhibition protein axin 0.0175 0.0907 0.1008
Echinococcus multilocularis tumor protein p63 0.0341 0.1864 0.2073
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0175 0.0907 0.1008
Brugia malayi Thioredoxin reductase 0.0051 0.0191 0.0191
Echinococcus granulosus regulator of G protein signaling 7 0.0175 0.0907 0.1008
Echinococcus granulosus RUN 0.002 0.0012 0.0013
Echinococcus granulosus regulator of G protein signaling 3 0.0175 0.0907 0.1008
Brugia malayi hypothetical protein 0.002 0.0012 0.0012
Echinococcus multilocularis expressed protein 0.0175 0.0907 0.1008
Schistosoma mansoni axis inhibition protein axin 0.0175 0.0907 0.0907
Schistosoma mansoni hypothetical protein 0.002 0.0012 0.0012
Echinococcus multilocularis regulator of G protein signaling 7 0.0175 0.0907 0.1008
Echinococcus multilocularis Polycystic kidney disease protein 0.002 0.0012 0.0013
Plasmodium vivax thioredoxin reductase, putative 0.0051 0.0191 1
Schistosoma mansoni z-protein (S1r protein) 0.0175 0.0907 0.0907
Brugia malayi hypothetical protein 0.0175 0.0907 0.0907
Schistosoma mansoni regulator of G protein signaling 0.0175 0.0907 0.0907
Schistosoma mansoni regulator of G protein signaling 0.0175 0.0907 0.0907
Entamoeba histolytica hypothetical protein 0.0175 0.0907 0.5
Echinococcus multilocularis RUN 0.002 0.0012 0.0013
Echinococcus multilocularis regulator of G protein signaling 3 0.0175 0.0907 0.1008
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0 0.5
Echinococcus multilocularis regulator of G protein signaling 3 0.0175 0.0907 0.1008
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0165 0.0165
Mycobacterium tuberculosis Probable reductase 0.0115 0.0565 0.8837
Schistosoma mansoni regulator of G protein signaling 0.0175 0.0907 0.0907
Echinococcus granulosus intermediate filament protein 0.0027 0.0056 0.0062
Loa Loa (eye worm) hypothetical protein 0.0175 0.0907 0.0896
Echinococcus granulosus expressed protein 0.0175 0.0907 0.1008
Echinococcus granulosus tumor protein p63 0.0341 0.1864 0.2073
Schistosoma mansoni rab6-interacting 0.002 0.0012 0.0012
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0051 0.0191 0.2985
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0189 0.0189
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.0907 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.002 0.0012 0.0013
Schistosoma mansoni regulator of G protein signaling 0.0175 0.0907 0.0907
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0165 0.0183
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0175 0.0907 0.0907
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0165 0.0153
Brugia malayi glutathione reductase 0.0051 0.0191 0.0191
Echinococcus granulosus axis inhibition protein axin 0.0175 0.0907 0.1008
Loa Loa (eye worm) hypothetical protein 0.0027 0.0056 0.0044
Brugia malayi Regulator of G protein signaling domain containing protein 0.0175 0.0907 0.0907
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0012 0.0013
Brugia malayi A-kinase anchor protein 10, precursor 0.0175 0.0907 0.0907
Plasmodium falciparum LCCL domain-containing protein 0.002 0.0012 0.0623
Brugia malayi Doublecortin family protein 0.002 0.0012 0.0012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0165 0.0165
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0189 0.0177
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0056 0.0044
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0175 0.0907 0.0907
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.0907 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0165 0.0183
Echinococcus multilocularis G protein coupled receptor kinase 6 0.1577 0.8992 1
Echinococcus granulosus axis inhibition protein axin 0.0175 0.0907 0.1008
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.1577 0.8992 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0128 0.0639 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0056 0.0056
Echinococcus granulosus lamin 0.0027 0.0056 0.0062
Echinococcus granulosus lamin dm0 0.0027 0.0056 0.0062
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0179 0.0931 0.092
Schistosoma mansoni lamin 0.0027 0.0056 0.0056
Loa Loa (eye worm) RGS-3 protein 0.0175 0.0907 0.0896
Schistosoma mansoni serine/threonine protein kinase 0.1751 1 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0018 0 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0175 0.0907 0.1008
Schistosoma mansoni axis inhibition protein axin 0.0175 0.0907 0.0907
Schistosoma mansoni lipoxygenase 0.002 0.0012 0.0012
Echinococcus multilocularis musashi 0.0027 0.0056 0.0062
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0018 0 0.5
Toxoplasma gondii thioredoxin reductase 0.0051 0.0191 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0051 0.0191 0.0212
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0175 0.0907 0.1008
Loa Loa (eye worm) thioredoxin reductase 0.0051 0.0191 0.0179
Brugia malayi PXA domain containing protein 0.0175 0.0907 0.0907
Echinococcus granulosus beta-adrenergic receptor kinase 0.0179 0.0931 0.1035
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.0907 1
Loa Loa (eye worm) hypothetical protein 0.0175 0.0907 0.0896
Brugia malayi Regulator of G protein signaling domain containing protein 0.0175 0.0907 0.0907
Schistosoma mansoni loxhd1 0.002 0.0012 0.0012
Plasmodium falciparum glutathione reductase 0.0051 0.0191 1
Schistosoma mansoni polycystin 1-related 0.002 0.0012 0.0012
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0165 0.0183
Loa Loa (eye worm) glutathione reductase 0.0051 0.0191 0.0179
Echinococcus multilocularis lamin 0.0027 0.0056 0.0062
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.1577 0.8992 0.8991
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.0907 1
Brugia malayi hypothetical protein 0.002 0.0012 0.0012
Brugia malayi regulator of G-protein signaling egl-10 0.0175 0.0907 0.0907
Echinococcus multilocularis beta adrenergic receptor kinase 0.0179 0.0931 0.1035
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.0907 1
Loa Loa (eye worm) PXA domain-containing protein 0.0175 0.0907 0.0896
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1577 0.8992 0.8991
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0115 0.0565 0.8837
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0097 0.0097
Plasmodium falciparum thioredoxin reductase 0.0051 0.0191 1
Plasmodium vivax glutathione reductase, putative 0.0051 0.0191 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0018 0 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0175 0.0907 0.0896
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0115 0.0565 0.8837
Echinococcus multilocularis Regulator of G protein signaling 20 0.0175 0.0907 0.1008
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0018 0 0.5
Onchocerca volvulus 0.005 0.0186 1
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0056 0.0044
Echinococcus multilocularis lamin dm0 0.0027 0.0056 0.0062
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0165 0.0165
Loa Loa (eye worm) hypothetical protein 0.005 0.0189 0.0177
Onchocerca volvulus 0.0027 0.0056 0.2509
Echinococcus granulosus Regulator of G protein signaling 20 0.0175 0.0907 0.1008
Echinococcus granulosus lipoxygenase domain containing protein 0.002 0.0012 0.0013
Echinococcus granulosus regulator of G protein signaling 3 0.0175 0.0907 0.1008
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0186 0.0186
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0165 0.0165
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0175 0.0907 0.0896
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0165 0.0183
Echinococcus multilocularis regulator of G protein signaling 7 0.0175 0.0907 0.1008
Brugia malayi regulator of G-protein signaling rgs-7 0.0175 0.0907 0.0907
Schistosoma mansoni hypothetical protein 0.0034 0.0097 0.0097
Echinococcus multilocularis regulator of G protein signaling 0.0175 0.0907 0.1008
Schistosoma mansoni rab6-interacting 0.002 0.0012 0.0012
Schistosoma mansoni lipoxygenase 0.0055 0.0215 0.0215
Schistosoma mansoni serine/threonine protein kinase 0.0179 0.0931 0.0931
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0175 0.0907 0.0896
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0055 0.0215 0.0239
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0055 0.0215 0.0239
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1577 0.8992 0.8992
Schistosoma mansoni lamin 0.0027 0.0056 0.0056
Leishmania major trypanothione reductase 0.0051 0.0191 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0189 0.0189
Mycobacterium tuberculosis Probable oxidoreductase 0.0128 0.0639 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0128 0.0639 1
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0175 0.0907 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0097 0.0085
Entamoeba histolytica hypothetical protein 0.0175 0.0907 0.5
Brugia malayi intermediate filament protein 0.0027 0.0056 0.0056
Schistosoma mansoni regulator of G protein signaling 0.0175 0.0907 0.0907
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1751 1 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0115 0.0565 0.8837
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0056 0.0056
Schistosoma mansoni serine/threonine protein kinase 0.0179 0.0931 0.0931
Trichomonas vaginalis conserved hypothetical protein 0.0175 0.0907 1
Brugia malayi hypothetical protein 0.0175 0.0907 0.0907
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0115 0.0565 0.8837
Brugia malayi PXA domain containing protein 0.0175 0.0907 0.0907
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0128 0.0639 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 23.72 uM Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-induced nitric oxide production incubated for 15 mins prior to LPS challenge measured after 20 hrs by Griess assay ChEMBL. 24016057
MIC (functional) = 50 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Ra after 7 days by microplate Alamar blue assay ChEMBL. 25462220

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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