Detailed information for compound 1121753

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.431 | Formula: C14H17N3O6S2
  • H donors: 4 H acceptors: 5 LogP: -0.04 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)Sc1nc2sc(c(c2c(=O)n1N)C)C(=O)C
  • InChi: 1S/C14H17N3O6S2/c1-4-7-11(24-10(4)5(2)19)16-14(17(15)12(7)22)25-13-9(21)8(20)6(3-18)23-13/h6,8-9,13,18,20-21H,3,15H2,1-2H3/t6-,8-,9+,13+/m1/s1
  • InChiKey: XOGAMHKHHXHZPZ-WRNXMPKJSA-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
Schistosoma mansoni hypothetical protein 0.0016 0.0926 0.1904
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.1231 0.1978
Schistosoma mansoni hypothetical protein 0.0016 0.0926 0.1904
Echinococcus granulosus bloom syndrome protein 0.0024 0.1637 0.297
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.1267 0.2067
Schistosoma mansoni lipoxygenase 0.0054 0.4332 0.958
Loa Loa (eye worm) hypothetical protein 0.0036 0.2758 0.2698
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.2758 0.5704
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.4518 1
Entamoeba histolytica hypothetical protein 0.0036 0.2671 0.9686
Schistosoma mansoni lipoxygenase 0.0019 0.1267 0.2672
Schistosoma mansoni loxhd1 0.0019 0.1267 0.2672
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Brugia malayi Doublecortin family protein 0.0019 0.1267 0.2672
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.2758 1
Echinococcus multilocularis bloom syndrome protein 0.0024 0.1637 0.297
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.3869 0.8537
Loa Loa (eye worm) hypothetical protein 0.0034 0.2507 0.2446
Leishmania major DNA polymerase kappa, putative 0.0019 0.1231 0.259
Brugia malayi hypothetical protein 0.0019 0.1267 0.2672
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.1231 0.259
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.2758 0.5704
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.1231 0.4295
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0926 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0713 0.2362
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.2758 0.5704
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.3869 0.3819
Trypanosoma brucei unspecified product 0.0019 0.1231 0.4295
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.1231 0.259
Giardia lamblia Sgs1 DNA helicase, putative 0.001 0.042 0.1265
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0057 0.4518 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0713 0.2362
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.2758 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.2758 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0006 0.0081 0.0854
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0057 0.4518 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.1385 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0057 0.4518 1
Schistosoma mansoni hypothetical protein 0.0019 0.1267 0.2672
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0671 0.133
Echinococcus granulosus RUN 0.0019 0.1267 0.2067
Loa Loa (eye worm) doublecortin family protein 0.0019 0.1267 0.1195
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0671 0.2435
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0949 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0024 0.1637 0.4629
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.1231 0.259
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.3869 0.8537
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.2671 0.5493
Brugia malayi Bloom's syndrome protein homolog 0.0024 0.1637 0.3507
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.1231 0.4295
Onchocerca volvulus 0.0019 0.1267 0.5
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0926 0.1904
Entamoeba histolytica hypothetical protein 0.0036 0.2671 0.9686
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.1231 0.1159
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.4518 1
Schistosoma mansoni DNA helicase recq1 0.001 0.042 0.0763
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.042 0.4422
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.2507 0.5467
Schistosoma mansoni hypothetical protein 0.0016 0.0926 0.1904
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.1231 0.259
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Loa Loa (eye worm) RecQ helicase 0.0024 0.1637 0.1569
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.2758 0.6032
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.2758 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.2758 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0057 0.4518 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.2758 0.5704
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.1231 0.268
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0926 0.1236
Loa Loa (eye worm) hypothetical protein 0.001 0.042 0.0341
Entamoeba histolytica hypothetical protein 0.0036 0.2671 0.9686
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.1231 0.4462
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.4332 0.9545
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.1267 0.2067
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.2758 1
Echinococcus multilocularis RUN 0.0019 0.1267 0.2067
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.2671 0.5493
Echinococcus granulosus dna polymerase kappa 0.0019 0.1231 0.1978
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.1267 0.909
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.1267 0.2067
Echinococcus multilocularis GPCR, family 2 0.0016 0.0926 0.1236
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0006 0.0081 0.0854
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0926 0.1236
Schistosoma mansoni DNA helicase recq5 0.001 0.042 0.0763
Schistosoma mansoni hypothetical protein 0.0034 0.2507 0.5467
Onchocerca volvulus 0.0019 0.1267 0.5
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.001 0.042 0.2596
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.4332 0.9545
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.042 0.0341
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0671 0.2206
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Entamoeba histolytica hypothetical protein 0.0036 0.2671 0.9686
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.2758 1
Trypanosoma brucei unspecified product 0.0013 0.0713 0.2362
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Loa Loa (eye worm) hypothetical protein 0.0019 0.1267 0.1195
Trypanosoma brucei unspecified product 0.0013 0.0713 0.2362
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.1267 0.2067
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0926 0.1236
Brugia malayi hypothetical protein 0.0019 0.1267 0.2672
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.1231 0.259
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.2758 0.5704
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.1231 0.4295
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.1231 0.268
Echinococcus granulosus dna polymerase eta 0.0019 0.1231 0.1978
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.1267 0.2067
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0926 0.0852
Schistosoma mansoni blooms syndrome DNA helicase 0.0019 0.1201 0.2523
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.1231 0.1978
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.1231 0.4295
Echinococcus multilocularis dna polymerase eta 0.0019 0.1231 0.1978
Loa Loa (eye worm) hypothetical protein 0.0049 0.3869 0.3819
Loa Loa (eye worm) hypothetical protein 0.0019 0.1231 0.1159
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.1231 0.4295
Brugia malayi hypothetical protein 0.0036 0.2671 0.5837
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0016 0.0966 0.7461
Giardia lamblia DINP protein human, muc B family 0.0019 0.1231 0.4295
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.2671 0.5837
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.2758 0.6032
Schistosoma mansoni polycystin 1-related 0.0019 0.1267 0.2672
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0926 0.1236
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.042 0.4422
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.2758 0.5704
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.4185 0.4137
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0057 0.4518 1
Schistosoma mansoni hypothetical protein 0.0036 0.2671 0.5837
Loa Loa (eye worm) hypothetical protein 0.0019 0.1267 0.1195
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.2758 1
Echinococcus granulosus GPCR family 2 0.0016 0.0926 0.1236
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.1267 1
Schistosoma mansoni rab6-interacting 0.0019 0.1267 0.2672
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.042 0.0763
Leishmania major DNA polymerase eta, putative 0.0019 0.1231 0.259
Schistosoma mansoni DNA polymerase eta 0.0019 0.1231 0.259
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Trichomonas vaginalis DNA helicase recq, putative 0.0024 0.1637 0.4629
Loa Loa (eye worm) hypothetical protein 0.0016 0.0926 0.0852
Schistosoma mansoni rab6-interacting 0.0019 0.1267 0.2672
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.1231 0.259
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0006 0.0081 0.0854
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.001 0.042 0.0763
Schistosoma mansoni hypothetical protein 0.0016 0.0926 0.1904
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0013 0.0671 0.2206
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.2758 0.6032
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.1231 0.4295
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.0713 0.2362
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.1267 0.2067
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0057 0.4518 1
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.2758 0.6032
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.1231 0.259
Echinococcus multilocularis dna polymerase kappa 0.0019 0.1231 0.1978

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 28.5 % Antiinflammatory activity in Swiss albino mouse assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, po administered 60 mins before carrageenan challenge measured after 90 mins ChEMBL. 20116903
Inhibition (functional) = 28.6 % Antiinflammatory activity in Swiss albino mouse assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, po administered 60 mins before carrageenan challenge measured after 270 mins ChEMBL. 20116903
Inhibition (functional) = 29.8 % Antiinflammatory activity in Swiss albino mouse assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, po administered 60 mins before carrageenan challenge measured after 180 mins ChEMBL. 20116903
Inhibition (functional) = 35.6 % Antiinflammatory activity in Swiss albino mouse assessed as inhibition of carrageenan-induced paw edema at 100 mg/kg, po administered 60 mins before carrageenan challenge measured after 360 mins ChEMBL. 20116903
Inhibition (functional) = 48.8 % Analgesic activity in Swiss albino mouse assessed as p-benzoquinone-induced writhing at 100 mg/kg, po administered 60 mins before benzoquinone challenge ChEMBL. 20116903

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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