Detailed information for compound 81699

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.201 | Formula: C17H13BrN2O2
  • H donors: 1 H acceptors: 3 LogP: 2.82 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/N=C\1/C(=C(O)c2c(C1=O)ccnc2Cc1ccccc1)Br
  • InChi: 1S/C17H13BrN2O2/c1-19-15-14(18)17(22)13-11(16(15)21)7-8-20-12(13)9-10-5-3-2-4-6-10/h2-8,22H,9H2,1H3/b19-15-
  • InChiKey: ITPAWNRGJQXUKN-CYVLTUHYSA-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
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0093 0.0328 0.0428
Brugia malayi MH2 domain containing protein 0.0236 0.111 1
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0037 0.0018 0.5903
Echinococcus multilocularis dna polymerase kappa 0.0038 0.0023 0.0079
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0159 0.0963
Toxoplasma gondii Myb family DNA-binding domain-containing protein 0.0037 0.0019 0.0007
Leishmania major DNA polymerase eta, putative 0.0063 0.0161 0.4638
Loa Loa (eye worm) hypothetical protein 0.0049 0.0086 0.0773
Giardia lamblia DINP protein human, muc B family 0.0038 0.0023 1
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine 1-carboxyvinyltransferase MurA 0.1333 0.7129 1
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0037 0.0018 0.5903
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0159 0.0963
Plasmodium vivax thioredoxin reductase, putative 0.0093 0.0328 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0086 0.0773
Echinococcus granulosus tar DNA binding protein 0.0063 0.0159 0.0906
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1857 1 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0038 0.0023 0.0141
Leishmania major DNA polymerase kappa, putative 0.0038 0.0023 0.0199
Echinococcus granulosus thioredoxin glutathione reductase 0.0093 0.0328 0.1931
Trichomonas vaginalis MYB, putative 0.0037 0.0019 0.1819
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0213 0.0985 0.1353
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0159 0.1435
Leishmania major trypanothione reductase 0.0093 0.0328 1
Mycobacterium tuberculosis Probable reductase 0.0213 0.0985 0.1353
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0038 0.0023 0.0079
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0037 0.0018 0.5903
Plasmodium falciparum glutathione reductase 0.0093 0.0328 0.5
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0523 0.2686 0.2769
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0159 0.0963
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1857 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0237 0.1115 0.0212
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.001 0.0063
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0213 0.0985 0.1353
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0237 0.1115 0.1537
Schistosoma mansoni hypothetical protein 0.0036 0.001 0.0063
Loa Loa (eye worm) MH2 domain-containing protein 0.0236 0.111 1
Echinococcus granulosus geminin 0.0335 0.1653 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0023 0.0199
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0023 0.0199
Echinococcus granulosus dna polymerase eta 0.0063 0.0161 0.0918
Schistosoma mansoni DNA polymerase eta 0.0063 0.0161 0.0975
Mycobacterium leprae PROBABLE UDP-N-ACETYLGLUCOSAMINE 1-CARBOXYVINYLTRANSFERASE MURA 0.1333 0.7129 1
Brugia malayi ImpB/MucB/SamB family protein 0.0063 0.0161 0.1452
Echinococcus granulosus dna polymerase kappa 0.0038 0.0023 0.0079
Loa Loa (eye worm) RNA binding protein 0.0063 0.0159 0.1435
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0023 0.0199
Loa Loa (eye worm) transcription factor SMAD2 0.0236 0.111 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0038 0.0023 1
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0523 0.2686 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0038 0.0023 0.0141
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0086 0.0773
Echinococcus multilocularis thioredoxin glutathione reductase 0.0093 0.0328 0.1931
Trichomonas vaginalis DNA polymerase eta, putative 0.0038 0.0023 1
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0037 0.0018 0.5903
Loa Loa (eye worm) hypothetical protein 0.0063 0.0161 0.1452
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0159 0.1435
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0019 0.1819
Echinococcus multilocularis dna polymerase eta 0.0063 0.0161 0.0918
Schistosoma mansoni hypothetical protein 0.0335 0.1653 1
Toxoplasma gondii thioredoxin reductase 0.0093 0.0328 0.1163
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0523 0.2686 0.2669
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0038 0.0023 0.0211
Entamoeba histolytica myb-like DNA-binding domain containing protein 0.0037 0.0018 0.5903
Mycobacterium tuberculosis Probable oxidoreductase 0.0237 0.1115 0.1537
Schistosoma mansoni hypothetical protein 0.0335 0.1653 1
Plasmodium falciparum thioredoxin reductase 0.0093 0.0328 0.5
Brugia malayi TAR-binding protein 0.0063 0.0159 0.1435
Trypanosoma cruzi DNA polymerase kappa, putative 0.0038 0.0023 0.0199
Loa Loa (eye worm) glutathione reductase 0.0093 0.0328 0.2952
Loa Loa (eye worm) thioredoxin reductase 0.0093 0.0328 0.2952
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0038 0.0023 0.0079
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0086 0.0773
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0159 0.1435
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0159 0.0963
Brugia malayi hypothetical protein 0.0036 0.001 0.0093
Brugia malayi Thioredoxin reductase 0.0093 0.0328 0.2952
Echinococcus multilocularis geminin 0.0335 0.1653 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0237 0.1115 0.1537
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0038 0.0023 0.0199
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0159 0.0906
Brugia malayi ImpB/MucB/SamB family protein 0.0038 0.0023 0.0211
Trichomonas vaginalis r2r3-MYB transcription factor, putative 0.0037 0.0019 0.1819
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0213 0.0985 0.1353
Brugia malayi RNA binding protein 0.0063 0.0159 0.1435
Trypanosoma brucei trypanothione reductase 0.0093 0.0328 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0038 0.0023 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0213 0.0985 0.1353
Trypanosoma brucei DNA polymerase eta, putative 0.0063 0.0161 0.4529
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0159 0.0963
Brugia malayi glutathione reductase 0.0093 0.0328 0.2952
Trypanosoma cruzi trypanothione reductase, putative 0.0093 0.0328 1
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.1857 1 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0213 0.0985 0.1353
Plasmodium vivax glutathione reductase, putative 0.0093 0.0328 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0063 0.0161 0.4638

Activities

Activity type Activity value Assay description Source Reference
I50 (functional) = 30.05 nM ml-1 Compound was evaluated in vitro for its root inhibition activity using seedlings of L. sativum ChEMBL. 1905760
MIC (functional) = 16 nM Compound was evaluated in vitro for its antibacterial activity against B. subtilis ChEMBL. 1905760
Relative potency (functional) = 0.09 In vitro antibacterial activity measured against B. subtilis,and relative potency expressed with respect to streptonigrin. ChEMBL. 1905760
Relative potency (functional) = 0.42 In vitro root inhibition activity measured using seedlings of L. sativum, and relative potency expressed with respect tostreptonigrin. ChEMBL. 1905760
Slope (functional) = 11.31 Antibacterial activity against B. subtilis and values were expressed as standard error for slope ChEMBL. 1905760

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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