Detailed information for compound 63604

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.346 | Formula: C16H14O3S
  • H donors: 0 H acceptors: 2 LogP: 4.17 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC1C(=O)Oc2c1cc(cc2)C(=O)c1cccs1
  • InChi: 1S/C16H14O3S/c1-2-4-11-12-9-10(6-7-13(12)19-16(11)18)15(17)14-5-3-8-20-14/h3,5-9,11H,2,4H2,1H3
  • InChiKey: FVKNUGZEVBVUMT-UHFFFAOYSA-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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.0064 0.2772
Trypanosoma brucei trypanothione reductase 0.0053 0.0039 0.1696
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.017 0.0233 1
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.0035 0.0009 0.0408
Brugia malayi hypothetical protein 0.0057 0.0047 0.1377
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.0039 0.1698
Echinococcus multilocularis serotonin transporter 0.0169 0.0232 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0005 0.0217
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0088 0.0098 0.4222
Mycobacterium tuberculosis Hypothetical protein 0.0057 0.0047 0.0028
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.0039 0.1696
Echinococcus granulosus serotonin transporter 0.0169 0.0232 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0007 0.0305
Onchocerca volvulus 0.0035 0.0009 0.0063
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.012 0.0151 0.6399
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0035 0.0009 0.0108
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.012 0.0151 0.0132
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.017 0.0233 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0121 0.0152 0.0133
Loa Loa (eye worm) hypothetical protein 0.0088 0.0098 0.2904
Chlamydia trachomatis cysteine--tRNA ligase 0.0088 0.0098 0.1473
Schistosoma mansoni sodium/chloride dependent transporter 0.0169 0.0232 1
Treponema pallidum undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0192 0.027 0.4547
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.012 0.0151 0.0132
Loa Loa (eye worm) glutathione reductase 0.0053 0.0039 0.1167
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0007 0.0305
Loa Loa (eye worm) dihydrofolate reductase 0.0049 0.0033 0.0976
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0064 0.2545
Loa Loa (eye worm) norepinephrine transporter 0.0169 0.0232 0.687
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.0039 0.1167
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0088 0.0098 0.0089
Brugia malayi Pre-SET motif family protein 0.0233 0.0338 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0049 0.0033 0.0024
Brugia malayi Thioredoxin reductase 0.0053 0.0039 0.1167
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0007 0.0305
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.0039 0.1698
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0049 0.0033 0.0014
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.0035 0.0009 0.0243
Trichomonas vaginalis conserved hypothetical protein 0.0057 0.0047 0.1189
Loa Loa (eye worm) hypothetical protein 0.0035 0.0009 0.0281
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0832 0.133 0.1321
Onchocerca volvulus 0.012 0.0151 0.3748
Chlamydia trachomatis UDP-N-acetylglucosamine--N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol N-acetylglucosamine transferase 0.0192 0.027 0.535
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0007 0.0304
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.0064 0.2772
Plasmodium falciparum cysteine--tRNA ligase 0.0088 0.0098 0.4222
Onchocerca volvulus 0.0266 0.0391 1
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.0039 0.1696
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.017 0.0233 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0134 0.0174 0.0156
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.0035 0.0009 0.0409
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.4222
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0134 0.0174 0.0156
Giardia lamblia Cysteinyl-tRNA synthetase 0.0088 0.0098 1
Mycobacterium ulcerans glycosyltransferase 0.0041 0.0019 0.001
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Mycobacterium tuberculosis Probable dehydrogenase 0.0121 0.0152 0.0133
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.0035 0.0009 0.0967
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0967
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0064 0.0055
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0169 0.0232 1
Loa Loa (eye worm) thymidylate synthase 0.012 0.0151 0.4471
Schistosoma mansoni dihydrofolate reductase 0.0049 0.0033 0.1151
Echinococcus granulosus cysteinyl tRNA synthetase 0.0088 0.0098 0.4227
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0088 0.0098 0.4046
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.4222
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0169 0.0232 0.687
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0088 0.0098 1
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.0035 0.0009 0.0408
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Leishmania major dihydrofolate reductase-thymidylate synthase 0.017 0.0233 1
Mycobacterium tuberculosis Probable UPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide) pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0141 0.0185 0.0166
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0088 0.0098 0.2904
Loa Loa (eye worm) solute carrier family 6 member 4 0.0169 0.0232 0.687
Mycobacterium tuberculosis Probable reductase 0.0121 0.0152 0.0133
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.0064 0.0045
Onchocerca volvulus 0.0169 0.0232 0.5858
Brugia malayi Dihydrofolate reductase 0.0049 0.0033 0.0976
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0088 0.0098 0.2904
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.4222
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.6066 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0064 0.0055
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0049 0.0033 0.0014
Echinococcus granulosus thymidylate synthase 0.012 0.0151 0.6508
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0121 0.0152 0.0133
Echinococcus granulosus leucyl tRNA synthetase 0.0088 0.0098 0.4227
Loa Loa (eye worm) hypothetical protein 0.0169 0.0232 0.687
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0316 0.0475 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0121 0.0152 0.0133
Toxoplasma gondii thioredoxin reductase 0.0053 0.0039 0.1696
Plasmodium vivax SET domain protein, putative 0.0033 0.0007 0.0304
Trichomonas vaginalis set domain proteins, putative 0.0266 0.0391 1
Loa Loa (eye worm) hypothetical protein 0.0169 0.0232 0.687
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.017 0.0233 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.0039 0.002
Echinococcus multilocularis thymidylate synthase 0.012 0.0151 0.6508
Onchocerca volvulus 0.0088 0.0098 0.237
Echinococcus granulosus dihydrofolate reductase 0.0049 0.0033 0.1421
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0233 0.0338 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0035 0.0009 0.0108
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.0064 0.0055
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.0035 0.0009 0.0409
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Treponema pallidum sodium- and chloride- dependent transporter 0.0169 0.0232 0.3554
Brugia malayi glutathione reductase 0.0053 0.0039 0.1167
Loa Loa (eye worm) hypothetical protein 0.0169 0.0232 0.687
Brugia malayi Pre-SET motif family protein 0.0033 0.0007 0.0209
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0832 0.133 0.1313
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.0064 0.2545
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.017 0.0233 1
Loa Loa (eye worm) serotonin transporter b 0.0169 0.0232 0.687
Plasmodium vivax cysteine--tRNA ligase, putative 0.0088 0.0098 0.4222
Brugia malayi thymidylate synthase 0.012 0.0151 0.4471
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine:LPS N-acetylglucosamine transferase 0.0192 0.027 0.1393
Plasmodium vivax glutathione reductase, putative 0.0053 0.0039 0.1696
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0121 0.0152 0.0133
Mycobacterium leprae ProbableUPD-N-acetylglucosamine-N-acetylmuramyl-(pentapeptide)pyrophosphoryl-undecaprenol-N-acetylglucosamine transferase MurG 0.0141 0.0185 0.0166
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0134 0.0174 0.0156
Mycobacterium ulcerans undecaprenyldiphospho-muramoylpentapeptide beta-N-acetylglucosaminyltransferase 0.0192 0.027 0.026
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.0035 0.0009 0.0408
Echinococcus multilocularis dihydrofolate reductase 0.0049 0.0033 0.1421
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.0064 0.2769
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0088 0.0098 0.4046
Plasmodium falciparum glutathione reductase 0.0053 0.0039 0.1696
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 0.0832 0.133 1
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.2508
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.0316 0.0475 1
Plasmodium falciparum thioredoxin reductase 0.0053 0.0039 0.1696
Loa Loa (eye worm) hypothetical protein 0.0033 0.0007 0.0209
Mycobacterium ulcerans thymidylate synthase 0.012 0.0151 0.0142
Mycobacterium leprae Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 0.0832 0.133 0.1313
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0057 0.0047 0.2002
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.0064 0.2769
Plasmodium falciparum cysteine--tRNA ligase 0.0088 0.0098 0.4222
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.6066 1 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0121 0.0152 0.0133
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0134 0.0174 0.0156
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0088 0.0098 0.4227
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.0035 0.0009 0.0281
Leishmania major cysteinyl-tRNA synthetase, putative 0.0088 0.0098 0.4222
Leishmania major trypanothione reductase 0.0053 0.0039 0.1696
Brugia malayi dihydrofolate reductase family protein 0.0049 0.0033 0.0976

Activities

Activity type Activity value Assay description Source Reference
Reduction (functional) = -2 % Tested for effect on the production of Lipoxygenase(LO) metabolite, 5-HETE in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493
Reduction (functional) = 7 % Tested for effect on the production of Lipoxygenase(LO) metabolite, 5,12-diHETE in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493
Reduction (functional) = 23 % Antiinflammatory activity was assessed by the ability to improve the adjuvant induced arthritis in right primary lesion in rats at oral doses, 33 mg/kg (volume change in the injected paw measured from day 0 to day 8) ChEMBL. 3114493
Reduction (functional) = 41 % Ability to improve the adjuvant induced arthritis in right secondary lesion in rats at oral doses, 33 mg/kg ChEMBL. 3114493
Reduction (functional) = 49 % Tested for effect on the production of cyclooxygenase(COX) metabolite, PGF2-alpha (prostaglandin F2-alpha) of arachidonic acid in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493
Reduction (functional) = 61 % Antiinflammatory activity was assessed improvement of adjuvant induced arthritis in rats, determined by joint mobility of the paw ChEMBL. 3114493
Reduction (functional) = 67 % Antiinflammatory activity was assessed by the ability to improve the adjuvant induced arthritis in left secondary lesion in rats at oral doses, 33 mg/kg (volume change in the injected paw measured from day 9 to day 18) ChEMBL. 3114493
Reduction (functional) = 81 % Tested for effect on the production of cyclooxygenase(COX) metabolite, TXB2 of arachidonic acid in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493
Reduction (functional) = 85 % Tested for effect on the production of cyclooxygenase(COX) metabolite, PGE-2 (prostaglandin E2) of arachidonic acid in guinea pig peritoneal polymorphonuclear neutrophils at 30 uM concentration ChEMBL. 3114493

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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