Detailed information for compound 1564066

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.41 | Formula: C18H16N4O3S
  • H donors: 2 H acceptors: 3 LogP: 2.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1cnc2c(c1=O)c1CCCc1s2)N/N=C/c1ccccc1O
  • InChi: 1S/C18H16N4O3S/c23-13-6-2-1-4-11(13)8-20-21-15(24)9-22-10-19-17-16(18(22)25)12-5-3-7-14(12)26-17/h1-2,4,6,8,10,23H,3,5,7,9H2,(H,21,24)/b20-8+
  • InChiKey: HZWCUGDOJQCLDM-DNTJNYDQSA-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 Probable oxidoreductase 0.0022 0.0294 0.0449
Trichomonas vaginalis DNA helicase recq, putative 0.0021 0.0272 0.0046
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0022 0.0294 0.0449
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0022 0.0294 0.0201
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0022 0.0294 0.0201
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0542 0.404
Plasmodium falciparum thioredoxin reductase 0.0064 0.1342 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0021 0.0272 0.0111
Giardia lamblia Hypothetical protein 0.0408 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0542 0.1977
Trypanosoma cruzi trypanothione reductase, putative 0.0022 0.0294 0.1054
Brugia malayi Pre-SET motif family protein 0.0032 0.0542 0.0401
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0245 0.01
Plasmodium falciparum glutathione reductase 0.0064 0.1342 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0512 0.1091
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.00000000022023
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0022 0.0294 0.0449
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0022 0.0294 0.0449
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0542 0.1977
Loa Loa (eye worm) hypothetical protein 0.0021 0.0272 0.0262
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.0414 0.0271
Plasmodium falciparum glutathione reductase 0.0022 0.0294 0.0449
Brugia malayi glutathione reductase 0.0064 0.1342 0.1213
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0.0294 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0022 0.0294 0.015
Toxoplasma gondii hypothetical protein 0.0027 0.0414 0.3083
Plasmodium vivax glutathione reductase, putative 0.0064 0.1342 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0022 0.0294 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0022 0.0294 0.005
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.27 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0542 0.1977
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0245 0.0235
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0022 0.0294 0.0201
Brugia malayi Bloom's syndrome protein homolog 0.0021 0.0272 0.0127
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0245 0.0871
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0118 0.27 0.2592
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0542 0.1211
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0021 0.0272 0.0111
Trypanosoma brucei trypanothione reductase 0.0064 0.1342 0.4467
Trypanosoma cruzi trypanothione reductase, putative 0.0064 0.1342 0.4949
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0022 0.0294 0.2191
Loa Loa (eye worm) hypothetical protein 0.0027 0.0414 0.0404
Loa Loa (eye worm) thioredoxin reductase 0.0064 0.1342 0.1333
Loa Loa (eye worm) hypothetical protein 0.0408 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0294 0.1054
Echinococcus multilocularis bloom syndrome protein 0.0021 0.0272 0.0111
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0022 0.0294 0.0201
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.27 1
Toxoplasma gondii thioredoxin reductase 0.0064 0.1342 1
Plasmodium vivax thioredoxin reductase, putative 0.0064 0.1342 1
Trichomonas vaginalis glutathione reductase, putative 0.0022 0.0294 0.0084
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0011 0.001 0.0077
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0245 0.0871
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0021 0.0272 0.2027
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0021 0.0272 0.2027
Schistosoma mansoni carbonic anhydrase 0.0027 0.0414 0.1499
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0022 0.0294 0.2191
Toxoplasma gondii exonuclease III APE 0.002 0.0245 0.1824
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0542 0.1211
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0021 0.0272 0.0111
Echinococcus granulosus carbonic anhydrase 0.0027 0.0414 0.0688
Plasmodium falciparum thioredoxin reductase 0.0022 0.0294 0.0449
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0414 0.0271
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0022 0.0294 0.1054
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0021 0.0272 0.0111
Schistosoma mansoni DNA helicase recq5 0.0021 0.0272 0.0973
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0022 0.0294 0.0449
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0021 0.0272 0.0111
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.0414 0.1499
Echinococcus multilocularis carbonic anhydrase 0.0027 0.0414 0.0688
Schistosoma mansoni hypothetical protein 0.0027 0.0414 0.1499
Echinococcus multilocularis thioredoxin glutathione reductase 0.0064 0.1342 0.4467
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.0414 0.1499
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0022 0.0294 0.0201
Brugia malayi Protein kinase domain containing protein 0.0129 0.2991 0.2887
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0223 0.5341 0.5336
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0021 0.0272 0.0262
Loa Loa (eye worm) RecQ helicase 0.0021 0.0272 0.0262
Echinococcus granulosus carbonic anhydrase 0.0027 0.0414 0.0688
Trichomonas vaginalis mercuric reductase, putative 0.0022 0.0294 0.0084
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.27 1
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0022 0.0294 0.1054
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0118 0.27 0.2693
Brugia malayi Fibroblast growth factor family protein 0.0408 1 1
Schistosoma mansoni ap endonuclease 0.002 0.0245 0.0871
Trichomonas vaginalis set domain proteins, putative 0.0254 0.6115 1
Brugia malayi Pre-SET motif family protein 0.0223 0.5341 0.5272
Entamoeba histolytica recQ family DNA helicase 0.0011 0.001 0.0381
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0027 0.0414 0.0271
Loa Loa (eye worm) glutathione reductase 0.0064 0.1342 0.1333
Loa Loa (eye worm) hypothetical protein 0.0129 0.2991 0.2983
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0022 0.0294 1
Treponema pallidum NADH oxidase 0.0022 0.0294 1
Giardia lamblia Sgs1 DNA helicase, putative 0.0021 0.0272 0.0028
Loa Loa (eye worm) hypothetical protein 0.0032 0.0542 0.0532
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0294 0.1054
Plasmodium vivax SET domain protein, putative 0.0032 0.0542 0.404
Loa Loa (eye worm) hypothetical protein 0.0027 0.0414 0.0404
Schistosoma mansoni carbonic anhydrase-related 0.0027 0.0414 0.1499
Echinococcus granulosus carbonic anhydrase 0.0027 0.0414 0.0688
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0022 0.0294 0.1054
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0011 0.001 0.0077
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.27 1
Onchocerca volvulus 0.0254 0.6115 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0542 0.1977
Echinococcus granulosus bloom syndrome protein 0.0021 0.0272 0.0111
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0022 0.0294 0.0201
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0272 0.0248
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0064 0.1342 1
Plasmodium falciparum carbonic anhydrase 0.0027 0.0414 0.154
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0022 0.0294 0.0201
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0021 0.0272 0.0973
Trypanosoma brucei carbonic anhydrase-like protein 0.0118 0.27 1
Loa Loa (eye worm) hypothetical protein 0.0408 1 1
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0021 0.0272 0.0248
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0022 0.0294 0.0449
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0294 0.1054
Leishmania major carbonic anhydrase-like protein 0.0118 0.27 1
Leishmania major trypanothione reductase 0.0064 0.1342 0.4467
Entamoeba histolytica recQ family helicase, putative 0.0021 0.0272 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0294 0.1054
Loa Loa (eye worm) carbonic anhydrase 3 0.0118 0.27 0.2693
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0022 0.0294 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0245 0.1824
Echinococcus multilocularis carbonic anhydrase 0.0027 0.0414 0.0688
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0022 0.0294 0.0201
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0021 0.0272 0.0111
Schistosoma mansoni DNA helicase recq1 0.0021 0.0272 0.0973
Echinococcus granulosus carbonic anhydrase II 0.0118 0.27 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0414 0.0271
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0027 0.0414 0.0271
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0118 0.27 0.2592
Toxoplasma gondii NADPH-glutathione reductase 0.0022 0.0294 0.2191
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0245 0.8998
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0021 0.0272 0.0127
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0022 0.0294 0.0201
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0294 0.1054
Schistosoma mansoni ap endonuclease 0.002 0.0245 0.0871
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0022 0.0294 0.2191
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0022 0.0294 0.5
Trichomonas vaginalis DNA helicase recq1, putative 0.0021 0.0272 0.0046
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0022 0.0294 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0064 0.1342 0.4467
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0022 0.0294 0.1054
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0021 0.0272 0.0127
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0027 0.0414 0.0404
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0022 0.0294 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0414 0.0404
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0542 0.1211
Brugia malayi Thioredoxin reductase 0.0064 0.1342 0.1213
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0022 0.0294 0.0201
Echinococcus multilocularis carbonic anhydrase II 0.0118 0.27 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0245 0.8264
Echinococcus multilocularis carbonic anhydrase 0.0027 0.0414 0.0688
Trichomonas vaginalis DNA helicase recq, putative 0.0021 0.0272 0.0046

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 22 % Cytotoxicity against human A549 cells assessed as growth inhibition at 20 uM after 48 hrs by MTT assay ChEMBL. 21986587
GI (functional) = 23 % Cytotoxicity against human HeLa cells assessed as growth inhibition at 20 uM after 48 hrs by MTT assay ChEMBL. 21986587
GI (functional) = 36 % Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition at 20 uM after 48 hrs by MTT assay ChEMBL. 21986587

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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