Detailed information for compound 411094

Basic information

Technical information
  • TDR Targets ID: 411094
  • Name: 1-(5-bromo-1H-indol-3-yl)-3-hydroxypropan-2-o ne
  • MW: 268.107 | Formula: C11H10BrNO2
  • H donors: 2 H acceptors: 2 LogP: 1.71 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(=O)Cc1c[nH]c2c1cc(Br)cc2
  • InChi: 1S/C11H10BrNO2/c12-8-1-2-11-10(4-8)7(5-13-11)3-9(15)6-14/h1-2,4-5,13-14H,3,6H2
  • InChiKey: AEELKYIIVNTYLF-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(5-bromo-1H-indol-3-yl)-3-hydroxy-propan-2-one
  • 1-(5-bromo-1H-indol-3-yl)-3-hydroxy-2-propanone
  • 1-(5-bromo-1H-indol-3-yl)-3-hydroxy-acetone

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
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0177 0.1263 0.1221
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0066 0.0144 0.0144
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0177 0.1263 0.1263
Echinococcus multilocularis sodium and chloride dependent glycine 0.0177 0.1263 0.1263
Onchocerca volvulus 0.0177 0.1263 0.1136
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0244 0.1946 0.2088
Plasmodium falciparum enoyl-acyl carrier reductase 0.0973 0.9318 1
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0177 0.1263 0.1263
Echinococcus multilocularis sodium and chloride dependent glycine 0.0177 0.1263 0.1263
Onchocerca volvulus 0.0177 0.1263 0.1136
Schistosoma mansoni sodium-dependent amino acid transporter 0.0177 0.1263 0.1263
Plasmodium falciparum amino acid transporter, putative 0.0177 0.1263 0.1221
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0973 0.9318 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0177 0.1263 0.1263
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0177 0.1263 0.1263
Echinococcus multilocularis voltage gated potassium channel 0.0076 0.0243 0.0243
Plasmodium falciparum transporter, putative 0.0177 0.1263 0.1221
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0066 0.0144 0.0144
Echinococcus multilocularis serotonin transporter 0.1041 1 1
Toxoplasma gondii hypothetical protein 0.0177 0.1263 0.1221
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0177 0.1263 0.1263
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0066 0.0144 0.5
Loa Loa (eye worm) solute carrier family 6 member 4 0.1041 1 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0177 0.1263 0.1263
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0066 0.0144 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0243 0.0243
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0177 0.1263 0.1263
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0177 0.1263 0.1263
Schistosoma mansoni voltage-gated potassium channel 0.0285 0.2362 0.2362
Loa Loa (eye worm) hypothetical protein 0.1041 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0177 0.1263 0.1263
Loa Loa (eye worm) hypothetical protein 0.0177 0.1263 0.1263
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0066 0.0144 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0177 0.1263 0.1263
Trypanosoma brucei pteridine reductase 1 0.0066 0.0144 0.5
Trichomonas vaginalis hypothetical protein 0.0973 0.9318 1
Plasmodium vivax amine transporter, putative 0.0177 0.1263 0.1221
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0261 0.2119 0.2119
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0066 0.0144 0.0144
Plasmodium vivax hypothetical protein, conserved 0.0177 0.1263 0.1221
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0973 0.9318 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0076 0.0243 0.0243
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0066 0.0144 0.0144
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0177 0.1263 0.1263
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0973 0.9318 1
Loa Loa (eye worm) oxidoreductase 0.0066 0.0144 0.0144
Schistosoma mansoni sodium/chloride dependent transporter 0.0177 0.1263 0.1263
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0066 0.0144 0.0144
Schistosoma mansoni voltage-gated potassium channel 0.0076 0.0243 0.0243
Loa Loa (eye worm) hypothetical protein 0.0177 0.1263 0.1263
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0973 0.9318 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.1263 0.1263
Treponema pallidum sodium- and chloride- dependent transporter 0.1041 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0177 0.1263 0.1263
Leishmania major pteridine reductase 1 0.0066 0.0144 0.5
Schistosoma mansoni dihydropteridine reductase 0.0066 0.0144 0.0144
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0177 0.1263 0.1263
Schistosoma mansoni sodium/chloride dependent transporter 0.0177 0.1263 0.1263
Schistosoma mansoni voltage-gated potassium channel 0.0285 0.2362 0.2362
Loa Loa (eye worm) hypothetical protein 0.1041 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0261 0.2119 0.2119
Echinococcus granulosus serotonin transporter 0.1041 1 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0973 0.9318 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.1263 0.1263
Toxoplasma gondii hypothetical protein 0.0177 0.1263 0.1221
Brugia malayi hypothetical protein 0.0177 0.1263 0.1263
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0066 0.0144 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0177 0.1263 0.1263
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0177 0.1263 0.1263
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0177 0.1263 0.1221
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0177 0.1263 0.1221
Schistosoma mansoni sodium/chloride dependent transporter 0.1041 1 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0066 0.0144 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0261 0.2119 0.2119
Echinococcus granulosus voltage gated potassium channel 0.0076 0.0243 0.0243
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0973 0.9318 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0076 0.0243 0.0243
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0177 0.1263 0.1263
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0066 0.0144 0.0144
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0177 0.1263 0.1263
Onchocerca volvulus 0.1041 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0076 0.0243 0.0243
Loa Loa (eye worm) retinol dehydrogenase 12 0.0066 0.0144 0.0144
Loa Loa (eye worm) hypothetical protein 0.0227 0.1771 0.1771
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0177 0.1263 0.1263
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0261 0.2119 0.2119
Loa Loa (eye worm) hypothetical protein 0.0066 0.0144 0.0144
Echinococcus granulosus sodium and chloride dependent glycine 0.0177 0.1263 0.1263
Loa Loa (eye worm) norepinephrine transporter 0.1041 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0973 0.9318 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.1263 0.1263
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0177 0.1263 0.1263
Loa Loa (eye worm) hypothetical protein 0.0177 0.1263 0.1263
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0066 0.0144 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0076 0.0243 0.0243
Trypanosoma brucei oxidoreductase-like protein 0.0066 0.0144 0.5
Leishmania major oxidoreductase-like protein 0.0066 0.0144 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0066 0.0144 0.5
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0066 0.0144 0.5
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0177 0.1263 0.1263
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0177 0.1263 0.1263
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0177 0.1263 0.1263
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0244 0.1946 0.2088
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.1041 1 1
Loa Loa (eye worm) hypothetical protein 0.1041 1 1
Loa Loa (eye worm) serotonin transporter b 0.1041 1 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0177 0.1263 0.1221
Echinococcus granulosus sodium and chloride dependent glycine 0.0177 0.1263 0.1263
Onchocerca volvulus 0.0177 0.1263 0.1136

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human mitochondrial PDF ChEMBL. 17201406
IC50 (binding) 0 Inhibition of human mitochondrial PDF ChEMBL. 17201406
IC50 (binding) = 250 uM Inhibition of PDF2 ChEMBL. 17201406
IC50 (binding) = 560 uM Inhibition of PDF1B ChEMBL. 17201406
IC50 (binding) = 560 uM Inhibition of PDF1B ChEMBL. 17201406
IC50 (binding) = 790 uM Inhibition of Arabidopsis thaliana mitochondrial PDF1A ChEMBL. 17201406
IC50 (binding) = 790 uM Inhibition of Arabidopsis thaliana mitochondrial PDF1A ChEMBL. 17201406
MIC (functional) 0 Antibacterial activity against Bacillus subtilis ChEMBL. 17201406
MIC (functional) 0 Antibacterial activity against Escherichia coli K37 ChEMBL. 17201406
MIC (functional) > 300 ug ml-1 Antibacterial activity against Escherichia coli JM101Tr ChEMBL. 17201406
MIC (functional) > 300 ug ml-1 Antibacterial activity against Escherichia coli CAG1284 ChEMBL. 17201406
MIC (functional) > 300 ug ml-1 Antibacterial activity against Bacillus subtilis 168 ChEMBL. 17201406
MIC (functional) > 300 ug ml-1 Antibacterial activity against Bacillus subtilis D101 ChEMBL. 17201406
MIC (functional) > 300 ug ml-1 Antibacterial activity against Bacillus subtilis Y101 ChEMBL. 17201406
MIC (functional) > 300 ug ml-1 Antibacterial activity against Bacillus subtilis MO3482 ChEMBL. 17201406
MIC (functional) > 300 ug ml-1 Antibacterial activity against Escherichia coli JM101Tr ChEMBL. 17201406
MIC (functional) > 300 ug ml-1 Antibacterial activity against Escherichia coli CAG1284 ChEMBL. 17201406

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

1 literature reference was collected for this gene.

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