Detailed information for compound 1073077

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.382 | Formula: C14H19N3O6S
  • H donors: 6 H acceptors: 4 LogP: -0.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2)/C=N\NC(=S)N)[C@@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C14H19N3O6S/c15-14(24)17-16-5-7-1-3-8(4-2-7)22-13-12(21)11(20)10(19)9(6-18)23-13/h1-5,9-13,18-21H,6H2,(H3,15,17,24)/b16-5-/t9-,10-,11+,12-,13-/m1/s1
  • InChiKey: DBGYDWDJCGBBIX-ZOOHBVGZSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Agaricus bisporus Tyrosinase Starlite/ChEMBL References

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
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0494 0.1943
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0053 0.0234 0.0097
Mycobacterium tuberculosis Probable lipase LipE 0.0074 0.043 0.0592
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0111 0.0771 0.0986
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0063 0.0322 0.0316
Schistosoma mansoni hypothetical protein 0.0183 0.1437 0.4558
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0181 0.0316
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0181 0.0158
Mycobacterium tuberculosis Probable hydrolase 0.0074 0.043 0.0592
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.004 0.0108 0.0069
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0074 0.043 0.0592
Trichomonas vaginalis esterase, putative 0.0074 0.043 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0494 1
Brugia malayi beta-lactamase family protein 0.0074 0.043 0.0507
Onchocerca volvulus 0.0111 0.0771 0.0671
Echinococcus multilocularis sodium:myo inositol cotransporter 0.004 0.0108 0.0028
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0112 0.078 0.8705
Echinococcus granulosus sodium:glucose cotransporter 2 0.004 0.0108 0.0069
Brugia malayi hypothetical protein 0.0037 0.0087 0.0026
Toxoplasma gondii aldehyde dehydrogenase 0.0063 0.0322 0.1266
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0087 0.0061
Plasmodium falciparum telomerase reverse transcriptase 0.0302 0.2543 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0125 0.0896 0.1772
Brugia malayi Telomerase reverse transcriptase 0.0804 0.7198 1
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.043 0.0997
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0837 0.7508 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0181 0.0375
Loa Loa (eye worm) hypothetical protein 0.0074 0.043 0.1204
Brugia malayi Thioredoxin reductase 0.0049 0.0196 0.0179
Echinococcus granulosus high affinity choline transporter 1 0.0359 0.307 1
Plasmodium vivax glutathione reductase, putative 0.0049 0.0196 0.0771
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0475 0.4147 1
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.043 0.5
Echinococcus multilocularis geminin 0.0183 0.1437 0.1819
Echinococcus granulosus sodium:myo inositol cotransporter 0.004 0.0108 0.0069
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0181 0.0375
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0221 0.0213
Schistosoma mansoni tyrosinase precursor 0.0111 0.0771 0.2341
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0181 0.0375
Loa Loa (eye worm) hypothetical protein 0.0111 0.0771 0.2341
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0125 0.0896 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0074 0.043 0.0592
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0063 0.0322 0.0536
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0322 0.0844
Schistosoma mansoni hypothetical protein 0.0183 0.1437 0.4558
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.0494 0.1417
Onchocerca volvulus 0.0074 0.043 0.0326
Entamoeba histolytica hypothetical protein 0.0037 0.0087 0.5
Schistosoma mansoni inositol transporter 0.004 0.0108 0.0129
Echinococcus multilocularis sodium:glucose cotransporter 2 0.004 0.0108 0.0028
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.043 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.0494 0.5
Mycobacterium tuberculosis Probable reductase 0.0112 0.078 0.1478
Loa Loa (eye worm) hypothetical protein 0.0074 0.043 0.1204
Loa Loa (eye worm) hypothetical protein 0.0081 0.0494 0.1417
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0074 0.043 0.0592
Giardia lamblia Telomerase catalytic subunit 0.0302 0.2543 0.5
Mycobacterium tuberculosis Probable dehydrogenase 0.0112 0.078 0.1478
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.0234 0.2616
Echinococcus granulosus thioredoxin glutathione reductase 0.0049 0.0196 0.0365
Entamoeba histolytica hypothetical protein 0.0037 0.0087 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0111 0.0771 0.2341
Toxoplasma gondii ABC1 family protein 0.0074 0.043 0.1691
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0494 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0125 0.0896 0.1772
Trypanosoma cruzi hypothetical protein, conserved 0.0074 0.043 0.0997
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.0234 0.0494
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0112 0.078 0.1478
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.0234 0.0199
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0063 0.0322 0.0319
Trypanosoma brucei hypothetical protein, conserved 0.0074 0.043 0.0997
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0112 0.078 0.1478
Loa Loa (eye worm) hypothetical protein 0.0074 0.043 0.1204
Loa Loa (eye worm) hypothetical protein 0.004 0.0108 0.0129
Mycobacterium ulcerans hypothetical protein 0.0074 0.043 0.628
Loa Loa (eye worm) ShTK domain-containing protein 0.0111 0.0771 0.2341
Mycobacterium ulcerans lipase LipD 0.0074 0.043 0.628
Mycobacterium tuberculosis Probable lipase LipD 0.0074 0.043 0.0592
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0494 0.1943
Brugia malayi beta-lactamase family protein 0.0074 0.043 0.0507
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0074 0.043 0.1204
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0221 0.0507
Onchocerca volvulus 0.0074 0.043 0.0326
Schistosoma mansoni tyrosinase precursor 0.0111 0.0771 0.2341
Onchocerca volvulus 0.0111 0.0771 0.0671
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0494 1
Echinococcus granulosus geminin 0.0183 0.1437 0.4525
Loa Loa (eye worm) thioredoxin reductase 0.0049 0.0196 0.0424
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0111 0.0771 0.0986
Mycobacterium leprae Probable lipase LipE 0.0074 0.043 0.48
Loa Loa (eye worm) hypothetical protein 0.0074 0.043 0.1204
Brugia malayi glutathione reductase 0.0049 0.0196 0.0179
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.0494 0.5514
Echinococcus granulosus beta LACTamase domain containing family member 0.0074 0.043 0.115
Echinococcus granulosus solute carrier family 5 0.004 0.0108 0.0069
Onchocerca volvulus 0.0111 0.0771 0.0671
Loa Loa (eye worm) beta-lactamase 0.0074 0.043 0.1204
Loa Loa (eye worm) tyrosinase 1 0.0111 0.0771 0.2341
Loa Loa (eye worm) hypothetical protein 0.0074 0.043 0.1204
Mycobacterium ulcerans beta-lactamase 0.0074 0.043 0.628
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0181 0.0375
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0112 0.078 0.1478
Schistosoma mansoni high-affinity choline transporter 0.0359 0.307 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.043 0.1204
Onchocerca volvulus 0.0074 0.043 0.0326
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.0494 0.1365
Plasmodium falciparum glutathione reductase 0.0049 0.0196 0.0771
Brugia malayi Probable ClpP-like protease 0.0081 0.0494 0.0597
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0112 0.078 0.1478
Onchocerca volvulus 0.0157 0.1197 0.1101
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0063 0.0322 0.0787
Brugia malayi GH02984p 0.0359 0.307 0.421
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0494 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0049 0.0196 0.0147
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0181 0.0127
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.004 0.0108 0.0028
Echinococcus multilocularis high affinity choline transporter 1 0.0359 0.307 0.402
Loa Loa (eye worm) hypothetical protein 0.0359 0.307 1
Loa Loa (eye worm) glutathione reductase 0.0049 0.0196 0.0424
Leishmania major hypothetical protein, conserved 0.0074 0.043 0.0997
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0302 0.2543 1
Mycobacterium tuberculosis Conserved protein 0.0074 0.043 0.0592
Schistosoma mansoni hypothetical protein 0.0037 0.0087 0.0061
Echinococcus multilocularis solute carrier family 5 0.004 0.0108 0.0028
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.0494 0.0548
Loa Loa (eye worm) hypothetical protein 0.0111 0.0771 0.2341
Brugia malayi Common central domain of tyrosinase family protein 0.0111 0.0771 0.0986
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.043 0.1204
Schistosoma mansoni inositol transporter 0.004 0.0108 0.0129
Trypanosoma brucei telomerase reverse transcriptase 0.0302 0.2543 1
Mycobacterium tuberculosis Conserved protein 0.0074 0.043 0.0592
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0074 0.043 0.0507
Mycobacterium tuberculosis Probable oxidoreductase 0.0125 0.0896 0.1772
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0053 0.0234 0.0097
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0181 0.0316
Toxoplasma gondii RNA-directed DNA polymerase 0.0302 0.2543 1
Loa Loa (eye worm) hypothetical protein 0.0157 0.1197 0.3759
Echinococcus granulosus sodium:glucose cotransporter 0.004 0.0108 0.0069
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0494 0.1943
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0221 0.0213
Plasmodium falciparum thioredoxin reductase 0.0049 0.0196 0.0771
Leishmania major telomerase reverse transcriptase, putative 0.0302 0.2543 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0181 0.0127
Onchocerca volvulus 0.0111 0.0771 0.0671
Brugia malayi ShTK domain containing protein 0.0111 0.0771 0.0986
Echinococcus multilocularis beta LACTamase domain containing family member 0.0074 0.043 0.0462
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0494 0.1943
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.043 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0074 0.043 0.628
Mycobacterium tuberculosis Conserved protein 0.0074 0.043 0.0592
Entamoeba histolytica hypothetical protein 0.0037 0.0087 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0494 0.5
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0111 0.0771 0.0986
Schistosoma mansoni sodium/solute symporter 0.004 0.0108 0.0129
Schistosoma mansoni aldehyde dehydrogenase 0.0063 0.0322 0.0844
Entamoeba histolytica hypothetical protein 0.0037 0.0087 0.5
Brugia malayi Sodium:solute symporter family protein 0.004 0.0108 0.0054
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0111 0.0771 0.0986
Brugia malayi hypothetical protein 0.0157 0.1197 0.1582
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.043 0.5
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.004 0.0108 0.0423
Mycobacterium tuberculosis Probable esterase LipL 0.0074 0.043 0.0592
Plasmodium vivax telomerase reverse transcriptase, putative 0.0302 0.2543 1
Mycobacterium ulcerans esterase/lipase LipP 0.0074 0.043 0.628
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.043 0.1204
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.043 0.5
Plasmodium vivax hypothetical protein, conserved 0.0074 0.043 0.1691
Brugia malayi beta-lactamase 0.0074 0.043 0.0507
Loa Loa (eye worm) hypothetical protein 0.0052 0.0221 0.0507
Mycobacterium leprae conserved hypothetical protein 0.0074 0.043 0.48
Plasmodium vivax thioredoxin reductase, putative 0.0049 0.0196 0.0771
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0302 0.2543 1
Toxoplasma gondii thioredoxin reductase 0.0049 0.0196 0.0771

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.96 uM Inhibition of mushroom tyrosinase ChEMBL. 19800229

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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