Detailed information for compound 162078

Basic information

Technical information
  • TDR Targets ID: 162078
  • Name: 4-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)sul fanylbutanoic acid
  • MW: 308.306 | Formula: C14H12O6S
  • H donors: 3 H acceptors: 6 LogP: 2.42 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCSC1=CC(=O)c2c(C1=O)c(O)ccc2O
  • InChi: 1S/C14H12O6S/c15-7-3-4-8(16)13-12(7)9(17)6-10(14(13)20)21-5-1-2-11(18)19/h3-4,6,15-16H,1-2,5H2,(H,18,19)
  • InChiKey: RJYPIIBXSRYYPP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[(5,8-dihydroxy-1,4-dioxo-2-naphthyl)sulfanyl]butanoic acid
  • 4-[(5,8-dihydroxy-1,4-dioxo-2-naphthyl)thio]butanoic acid
  • 4-(5,8-dihydroxy-1,4-dioxo-naphthalen-2-yl)sulfanylbutanoic acid
  • 4-[(5,8-dihydroxy-1,4-diketo-2-naphthyl)thio]butyric acid
  • AIDS-223614
  • AIDS223614
  • Butanoic acid, 4-[(1,4-dihydro-5,8-dihydroxy-1,4-dioxo-2-naphthalenyl)thio]-

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
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0141 0.0673
Onchocerca volvulus 0.0386 0.2608 1
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.1107 0.6634
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.0757 0.2902
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0319 0.0319
Brugia malayi beta-lactamase family protein 0.0036 0.0141 0.0541
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0141 1
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0021 0.0032 0.2267
Onchocerca volvulus 0.0239 0.1571 0.5872
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0319 0.0319
Leishmania major importin beta-1 subunit, putative 0.0023 0.0047 0.3331
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1044 0.6248
Trichomonas vaginalis glucosylceramidase, putative 0.0173 0.1107 0.6634
Onchocerca volvulus 0.0036 0.0141 0.0175
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.025 0.1652 0.6334
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase subunit H 0.1433 1 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain H) NuoH (NADH-ubiquinone oxidoreductase chain H) 0.1433 1 1
Brugia malayi RNA binding protein 0.0062 0.0319 0.1224
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0032 0.0123
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.1433 1 1
Schistosoma mansoni NADH dehydrogenase subunit 1 0.0386 0.2608 0.2608
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0064 0.4545
Echinococcus granulosus GPCR family 2 0.0032 0.0108 0.0108
Mycobacterium leprae Probable lipase LipE 0.0036 0.0141 0.5
Loa Loa (eye worm) NADH dehydrogenase subunit 1 0.0386 0.2608 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0097 0.0097
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0108 0.0108
Echinococcus multilocularis geminin 0.0329 0.221 1
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0021 0.0032 0.3767
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.1652 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0047 0.0093
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0047 0.3331
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.0591 0.2266
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0141 0.0141
Schistosoma mansoni hypothetical protein 0.0032 0.0108 0.0108
Schistosoma mansoni ran 0.0021 0.0032 0.0032
Schistosoma mansoni hypothetical protein 0.0032 0.0108 0.0108
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0303 0.2022 0.7756
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0064 0.7552
Leishmania major hypothetical protein, conserved 0.0036 0.0141 1
Plasmodium vivax SET domain protein, putative 0.003 0.0097 0.6892
Loa Loa (eye worm) hypothetical protein 0.01 0.0591 0.2266
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0141 0.0673
Mycobacterium tuberculosis Possible formate hydrogenlyase HycD (FHL) 0.0386 0.2608 0.2608
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.1652 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0097 0.044
Echinococcus multilocularis snurportin 1 0.0303 0.2022 0.9153
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0032 0.2267
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0319 0.0319
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0064 0.7552
Echinococcus granulosus snurportin 1 0.0303 0.2022 0.2022
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.0757 0.2902
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0032 0.0123
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.025 0.1652 0.6334
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0319 0.1224
Brugia malayi MH2 domain containing protein 0.0124 0.0757 0.2902
Schistosoma mansoni hypothetical protein 0.1433 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0064 0.4545
Loa Loa (eye worm) RNA binding protein 0.0062 0.0319 0.1224
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1044 0.6248
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0085 0.6018
Schistosoma mansoni hypothetical protein 0.0303 0.2022 0.2022
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.1652 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.0319 0.0319
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1044 0.6248
Brugia malayi NADH dehydrogenase subunit 1 0.0386 0.2608 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0097 0.6892
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0097 0.044
Brugia malayi Importin beta-1 subunit 0.0028 0.0085 0.0325
Loa Loa (eye worm) hypothetical protein 0.0025 0.0064 0.0246
Brugia malayi TAR-binding protein 0.0062 0.0319 0.1224
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0108 0.0414
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0319 0.0319
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0319 0.1444
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0319 0.1224
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0047 0.0093
Schistosoma mansoni hypothetical protein 0.0032 0.0108 0.0108
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0141 0.0141
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0141 0.0141
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0097 0.0097
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0108 0.0108
Brugia malayi beta-lactamase family protein 0.0036 0.0141 0.0541
Brugia malayi Pre-SET motif family protein 0.021 0.1367 0.5241
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0108 0.0414
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0141 0.0141
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0108 0.0489
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.0032 0.5
Trichomonas vaginalis set domain proteins, putative 0.0239 0.1571 0.9503
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1044 0.6248
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0141 1
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0141 0.5
Onchocerca volvulus 0.0036 0.0141 0.0175
Onchocerca volvulus Glucosylceramidase homolog 0.0164 0.1044 0.3772
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0032 0.0032
Entamoeba histolytica hypothetical protein 0.0023 0.0047 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0097 0.0097
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0089 0.0089
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0141 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0141 0.0141
Plasmodium vivax importin-beta 2, putative 0.0028 0.0085 0.6018
Trichomonas vaginalis esterase, putative 0.0036 0.0141 0.0673
Schistosoma mansoni importin beta-1 0.0028 0.0085 0.0085
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0367 0.1409
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0141 0.0141
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0032 0.2267
Echinococcus granulosus geminin 0.0329 0.221 0.221
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0097 0.0097
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.0591 0.2266
Echinococcus multilocularis GPCR, family 2 0.0032 0.0108 0.0489
Schistosoma mansoni ran 0.0021 0.0032 0.0032
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.1652 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0141 0.0141
Brugia malayi hypothetical protein 0.0386 0.2608 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0141 0.0541
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0141 0.0541
Schistosoma mansoni hypothetical protein 0.0329 0.221 0.221
Loa Loa (eye worm) hypothetical protein 0.0028 0.0085 0.0325
Brugia malayi RNA, U transporter 1 0.0081 0.0454 0.1741
Loa Loa (eye worm) hypothetical protein 0.0036 0.0141 0.0541
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0085 0.6018
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0141 0.0673
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.021 0.1367 0.5241
Brugia malayi hypothetical protein 0.0025 0.0064 0.0246
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.0591 0.2266
Mycobacterium tuberculosis Conserved protein 0.0036 0.0141 0.0141
Schistosoma mansoni hypothetical protein 0.0068 0.0367 0.0367
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1044 0.6248
Onchocerca volvulus 0.0036 0.0141 0.0175
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0085 0.0384
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0064 0.4545
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0141 0.0638
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0047 0.0093
Loa Loa (eye worm) hypothetical protein 0.0036 0.0141 0.0541
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0141 0.0141
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0108 0.0489
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0064 0.4545
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0108 0.0414
Loa Loa (eye worm) hypothetical protein 0.0036 0.0141 0.0541
Onchocerca volvulus 0.0386 0.2608 1
Brugia malayi Pre-SET motif family protein 0.003 0.0097 0.0373
Loa Loa (eye worm) hypothetical protein 0.0036 0.0141 0.0541
Plasmodium falciparum importin beta, putative 0.0028 0.0085 1
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1044 0.6248
Schistosoma mansoni hypothetical protein 0.0032 0.0108 0.0108
Leishmania major hypothetical protein, conserved 0.0025 0.0064 0.4545
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0032 0.2267
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0141 0.0141
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0085 0.6018
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.1652 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.0367 0.1409
Mycobacterium tuberculosis Conserved protein 0.0036 0.0141 0.0141
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0141 0.0673
Loa Loa (eye worm) hypothetical protein 0.0032 0.0108 0.0414
Leishmania major GTP-binding protein, putative 0.0021 0.0032 0.2267
Brugia malayi NADH dehydrogenase subunit 1, identical 0.0386 0.2608 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0097 0.0097
Trichomonas vaginalis glucosylceramidase, putative 0.0164 0.1044 0.6248
Loa Loa (eye worm) hypothetical protein 0.0036 0.0141 0.0541
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0032 0.2267
Brugia malayi beta-lactamase 0.0036 0.0141 0.0541
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0.1523 0.1523
Toxoplasma gondii ABC1 family protein 0.0036 0.0141 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0097 0.0373
Trichomonas vaginalis glucosylceramidase, putative 0.025 0.1652 1
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0141 1
Schistosoma mansoni hypothetical protein 0.0329 0.221 0.221
Loa Loa (eye worm) hypothetical protein 0.0036 0.0141 0.0541
Mycobacterium ulcerans formate hydrogenlyase HycD 0.0386 0.2608 0.2502
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0141 0.0673
Mycobacterium tuberculosis Conserved protein 0.0036 0.0141 0.0141
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0032 0.0145
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0319 0.0319
Echinococcus granulosus importin subunit beta 1 0.0028 0.0085 0.0085
Loa Loa (eye worm) beta-lactamase 0.0036 0.0141 0.0541
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0141 0.0141
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0319 0.1224
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0064 0.4545
Brugia malayi hypothetical protein 0.0016 0 0.0002

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration towards C. neoformans ChEMBL. 15125956
MIC (functional) = 1.56 ug ml-1 Minimum inhibitory concentration towards C. neoformans ChEMBL. 15125956
MIC (functional) = 3.125 ug ml-1 Minimum inhibitory concentration towards C. albicans ChEMBL. 15125956
MIC (functional) = 3.125 ug ml-1 Minimum inhibitory concentration towards T. mentagraphytes ChEMBL. 15125956
MIC (functional) = 3.125 ug ml-1 Minimum inhibitory concentration towards M. cannis ChEMBL. 15125956
MIC (functional) = 3.125 ug ml-1 Minimum inhibitory concentration towards C. albicans ChEMBL. 15125956
MIC (functional) = 12.5 ug ml-1 Minimum inhibitory concentration towards T. tumefaciens ChEMBL. 15125956
MIC (functional) > 50 ug ml-1 Minimum inhibitory concentration towards A. fumigatus ChEMBL. 15125956
MIC (functional) > 50 ug ml-1 Minimum inhibitory concentration towards S. aureus ChEMBL. 15125956
MIC (functional) > 50 ug ml-1 Minimum inhibitory concentration towards P. aeruginosa ChEMBL. 15125956
MIC (functional) = 50 ug ml-1 Minimum inhibitory concentration towards K. pneumoniae ChEMBL. 15125956

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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