Detailed information for compound 1862629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 286.347 | Formula: C12H18N2O4S
  • H donors: 2 H acceptors: 3 LogP: 0.19 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCSC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O
  • InChi: 1S/C12H18N2O4S/c1-3-19-6-9-8(15)4-10(18-9)14-5-7(2)11(16)13-12(14)17/h5,8-10,15H,3-4,6H2,1-2H3,(H,13,16,17)/t8-,9+,10+/m0/s1
  • InChiKey: DILFKQXBWCQZRT-IVZWLZJFSA-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
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0056 0.0357 0.1116
Brugia malayi mbt repeat family protein 0.0047 0.0233 0.053
Toxoplasma gondii melibiase subfamily protein 0.01 0.0933 0.2124
Loa Loa (eye worm) hypoxia-induced factor 1 0.0147 0.1549 0.3343
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0163 0.0099
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0056 0.0357 0.0422
Onchocerca volvulus 0.0235 0.2703 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.0307 0.0436
Plasmodium vivax thioredoxin reductase, putative 0.0083 0.0712 0.162
Plasmodium vivax glutathione reductase, putative 0.0083 0.0712 0.162
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.3363 1
Leishmania major DNA topoisomerase IB, large subunit 0.0273 0.3195 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0084 0.0718 0.085
Schistosoma mansoni hypothetical protein 0.0287 0.3382 0.4001
Brugia malayi Thioredoxin reductase 0.0083 0.0712 0.162
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.0882 0.2438
Echinococcus multilocularis muscleblind protein 1 0.0146 0.1534 0.1534
Leishmania major DNA topoisomerase type IB small subunit 0.0092 0.0821 0.2571
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.0357 0.246
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.024 0.0546
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.3363 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.019 0.2107 0.8837
Brugia malayi glutathione reductase 0.0083 0.0712 0.162
Mycobacterium ulcerans putative regulatory protein 0.0035 0.0083 0.0575
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0056 0.0357 0.246
Loa Loa (eye worm) hypothetical protein 0.0053 0.0317 0.046
Loa Loa (eye worm) hypothetical protein 0.0041 0.0163 0.0099
Brugia malayi mbt repeat family protein 0.0047 0.0233 0.053
Plasmodium vivax topoisomerase I, putative 0.0365 0.4394 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.0497 0.0587
Echinococcus multilocularis histone acetyltransferase MYST2 0.0053 0.0317 0.0317
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0211 0.2384 1
Schistosoma mansoni survival motor neuron protein 0.0047 0.024 0.0284
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0357 0.0357
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0163 0.0485
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.0882 0.1044
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0273 0.3195 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0083 0.0098
Echinococcus multilocularis protein patched 0.0041 0.0163 0.0163
Schistosoma mansoni hypothetical protein 0.0166 0.1791 0.2119
Echinococcus granulosus expressed conserved protein 0.009 0.0806 0.0954
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0211 0.2384 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0933 0.1104
Echinococcus granulosus polycomb protein SCMH1 0.0047 0.0233 0.0276
Loa Loa (eye worm) thioredoxin reductase 0.0083 0.0712 0.1382
Echinococcus granulosus single minded 2 0.0035 0.0083 0.0099
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0163 0.0163
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.0882 0.2008
Brugia malayi Melibiase family protein 0.0067 0.0497 0.113
Trypanosoma cruzi trypanothione reductase, putative 0.0083 0.0712 0.2228
Echinococcus multilocularis DNA topoisomerase 1 0.0365 0.4394 0.4394
Giardia lamblia Fructose-bisphosphate aldolase 0.0286 0.3363 1
Plasmodium falciparum glutathione reductase 0.0083 0.0712 0.162
Echinococcus multilocularis geminin 0.0166 0.1791 0.1791
Loa Loa (eye worm) hypothetical protein 0.0047 0.0233 0.0262
Onchocerca volvulus 0.0047 0.0233 0.0571
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0056 0.0357 0.0812
Echinococcus multilocularis survival motor neuron protein 1 0.0231 0.2649 0.2649
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0163 0.0193
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0092 0.0821 0.2571
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0933 0.1104
Echinococcus granulosus geminin 0.0166 0.1791 0.2119
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0188 0.2077 0.2456
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0163 0.0193
Schistosoma mansoni hypothetical protein 0.0166 0.1791 0.2119
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.01 0.0933 0.1104
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0056 0.0357 0.1496
Brugia malayi hypothetical protein 0.0185 0.2048 0.4661
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0233 0.0276
Treponema pallidum fructose-bisphosphate aldolase 0.0286 0.3363 1
Schistosoma mansoni DNA topoisomerase type I 0.0273 0.3195 0.3779
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0029 0 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0056 0.0357 0.0422
Trypanosoma brucei trypanothione reductase 0.0083 0.0712 0.2228
Mycobacterium tuberculosis Probable oxidoreductase 0.0211 0.2384 1
Echinococcus granulosus aryl hydrocarbon receptor 0.0038 0.0121 0.0143
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0047 0.0233 0.0571
Echinococcus multilocularis SAM and MBT domain containing protein 0.0047 0.0233 0.0233
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.01 0.0933 0.0933
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.0902 0.1067
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0067 0.0497 0.0587
Schistosoma mansoni hypothetical protein 0.0047 0.024 0.0284
Schistosoma mansoni aryl hydrocarbon receptor 0.0055 0.0346 0.041
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0092 0.0821 0.2571
Schistosoma mansoni single-minded 0.0055 0.0346 0.041
Brugia malayi Pax transcription factor protein 2 0.0235 0.2703 0.6151
Mycobacterium tuberculosis Probable reductase 0.019 0.2107 0.8837
Echinococcus multilocularis Glycoside hydrolase, family 27 0.01 0.0933 0.0933
Leishmania major trypanothione reductase 0.0083 0.0712 0.2228
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0317 0.0723
Schistosoma mansoni hypothetical protein 0.004 0.0144 0.017
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0933 0.1104
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.0882 0.0882
Loa Loa (eye worm) mbt repeat family protein 0.0047 0.0233 0.0262
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0053 0.0317 0.0376
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0067 0.0497 0.1477
Loa Loa (eye worm) hypothetical protein 0.0231 0.2649 0.5916
Loa Loa (eye worm) DNA topoisomerase I 0.0365 0.4394 1
Echinococcus multilocularis protein dispatched 1 0.0047 0.024 0.024
Loa Loa (eye worm) hypothetical protein 0.0051 0.0285 0.0383
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0047 0.0233 0.0276
Schistosoma mansoni hypothetical protein 0.004 0.0144 0.017
Echinococcus granulosus Niemann Pick C1 protein 0.0138 0.1423 0.1683
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0053 0.0317 0.0317
Brugia malayi hypoxia-induced factor 1 0.0147 0.1549 0.3526
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.014 0.145 1
Loa Loa (eye worm) hypothetical protein 0.0146 0.1534 0.3307
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.014 0.145 0.608
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.019 0.2107 0.8837
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0083 0.019
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.3363 1
Schistosoma mansoni patched 1 0.0041 0.0163 0.0193
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.01 0.0933 0.1104
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.3363 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.019 0.2107 0.8837
Schistosoma mansoni hypothetical protein 0.004 0.0144 0.017
Schistosoma mansoni microtubule-associated protein tau 0.0675 0.8454 1
Echinococcus multilocularis muscleblind protein 0.0146 0.1534 0.1534
Schistosoma mansoni sex comb on midleg homolog 0.0047 0.0233 0.0276
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.3363 1
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.019 0.2107 0.7034
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.3363 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0211 0.2384 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 0.1423 0.1423
Schistosoma mansoni hypothetical protein 0.004 0.0144 0.017
Plasmodium falciparum thioredoxin reductase 0.0083 0.0712 0.162
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.3363 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0188 0.2077 0.2077
Loa Loa (eye worm) hypothetical protein 0.0096 0.0882 0.1782
Echinococcus multilocularis polycomb protein SCMH1 0.0047 0.0233 0.0233
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0273 0.3195 1
Plasmodium falciparum topoisomerase I 0.0365 0.4394 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0047 0.0233 0.0276
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.3363 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0083 0.0083
Schistosoma mansoni DNA topoisomerase type I 0.0273 0.3195 0.3779
Loa Loa (eye worm) hypothetical protein 0.0185 0.2048 0.4509
Onchocerca volvulus 0.0038 0.0121 0.0144
Schistosoma mansoni hypothetical protein 0.0035 0.0083 0.0098
Toxoplasma gondii thioredoxin reductase 0.0083 0.0712 0.162
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0 0.5
Schistosoma mansoni myelin transcription factor 1 myt1 0.0053 0.0317 0.0376
Echinococcus granulosus histone acetyltransferase MYST2 0.0053 0.0317 0.0376
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0083 0.0083
Echinococcus granulosus muscleblind protein 0.0146 0.1534 0.1815
Schistosoma mansoni DNA topoisomerase type I 0.0365 0.4394 0.5198
Brugia malayi DNA topoisomerase I 0.0365 0.4394 1
Echinococcus granulosus microtubule associated protein 2 0.0675 0.8454 1
Brugia malayi CHE-14 protein 0.0041 0.0163 0.0372
Brugia malayi PAS domain containing protein 0.0055 0.0346 0.0788
Echinococcus granulosus DNA topoisomerase 1 0.0365 0.4394 0.5198
Loa Loa (eye worm) hypothetical protein 0.0067 0.0497 0.0879
Loa Loa (eye worm) MBCTL1 0.0053 0.0317 0.046
Onchocerca volvulus 0.0047 0.024 0.0597
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0286 0.3363 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0083 0.0098
Echinococcus multilocularis thioredoxin glutathione reductase 0.0084 0.0718 0.0718
Mycobacterium tuberculosis Putative ferredoxin reductase 0.019 0.2107 0.8837
Echinococcus granulosus survival motor neuron protein 1 0.0231 0.2649 0.3133
Toxoplasma gondii DNA topoisomerase I, putative 0.0365 0.4394 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0083 0.0712 0.2985
Loa Loa (eye worm) hypothetical protein 0.0146 0.1534 0.3307
Brugia malayi hypothetical protein 0.0035 0.0083 0.0189
Loa Loa (eye worm) pax transcription factor protein 2 0.0235 0.2703 0.6042
Echinococcus multilocularis expressed conserved protein 0.009 0.0806 0.0806
Echinococcus multilocularis aryl hydrocarbon receptor 0.0038 0.0121 0.0121
Brugia malayi Muscleblind-like protein 0.0146 0.1534 0.3492
Mycobacterium tuberculosis Probable dehydrogenase 0.019 0.2107 0.8837
Echinococcus multilocularis microtubule associated protein 2 0.0675 0.8454 0.8454
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0286 0.3363 1
Brugia malayi hypothetical protein 0.0231 0.2649 0.6028
Loa Loa (eye worm) glutathione reductase 0.0083 0.0712 0.1382

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 21.5 mM Non-competitive inhibition of thymidine kinase in BHK21 (C13) cells using thymidine as substrate assessed as formation of TMP by Lineweaver-Burk plot analysis ChEMBL. 458818

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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