Detailed information for compound 1182779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.587 | Formula: C18H24N2O8S3
  • H donors: 2 H acceptors: 6 LogP: 0.72 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OCCN(C(=S)SCC1=C(C(=O)O)N2[C@H](S1)[C@H](C2=O)[C@H](O)C)CCOC(=O)C
  • InChi: 1S/C18H24N2O8S3/c1-9(21)13-15(24)20-14(17(25)26)12(31-16(13)20)8-30-18(29)19(4-6-27-10(2)22)5-7-28-11(3)23/h9,13,16,21H,4-8H2,1-3H3,(H,25,26)/t9-,13+,16-/m1/s1
  • InChiKey: BOXYILULAHZSKZ-SULUZNBOSA-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
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0456 0.8275 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0174 0.3064 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0057 0.0893 0.0893
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0216 0.0216
Echinococcus multilocularis zinc finger protein 0.0044 0.0661 0.0661
Entamoeba histolytica deoxycytidyl transferase, putative 0.002 0.0216 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0071 0.1164 0.1164
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0235 0.4194 0.4175
Echinococcus multilocularis histone acetyltransferase MYST2 0.0064 0.1038 0.1038
Echinococcus granulosus dnaJ subfamily B 0.0402 0.7263 0.7263
Loa Loa (eye worm) hypothetical protein 0.0088 0.1479 0.1452
Echinococcus multilocularis cpg binding protein 0.0034 0.0475 0.0475
Mycobacterium ulcerans esterase/lipase LipP 0.0077 0.1263 0.1299
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0964 0.1636
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0996 0.1372
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.006 0.0964 0.2629
Mycobacterium tuberculosis Probable hydrolase 0.0077 0.1263 0.1207
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0174 0.3064 1
Schistosoma mansoni DNA polymerase eta 0.002 0.0216 0.0297
Mycobacterium ulcerans lipase LipD 0.0077 0.1263 0.1299
Loa Loa (eye worm) hypothetical protein 0.0057 0.0893 0.0864
Brugia malayi Pre-SET motif family protein 0.0034 0.0481 0.0379
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0996 0.09
Brugia malayi mbt repeat family protein 0.0057 0.0893 0.0795
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0077 0.1263 0.1207
Loa Loa (eye worm) hypothetical protein 0.0077 0.1263 0.1235
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0447 0.0447
Loa Loa (eye worm) hypothetical protein 0.012 0.2069 0.2044
Trypanosoma brucei Polypeptide deformylase 1 0.0174 0.3064 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0996 0.0968
Leishmania major polypeptide deformylase-like protein, putative 0.0174 0.3064 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0077 0.1263 0.1299
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0481 0.0662
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Echinococcus multilocularis polycomb protein SCMH1 0.0057 0.0893 0.0893
Schistosoma mansoni survival motor neuron protein 0.0112 0.1919 0.2641
Echinococcus granulosus geminin 0.0166 0.292 0.292
Mycobacterium tuberculosis Possible penicillin-binding protein 0.049 0.8889 1
Trichomonas vaginalis esterase, putative 0.0077 0.1263 0.2288
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.1263 0.2288
Echinococcus granulosus tar DNA binding protein 0.0062 0.0996 0.0996
Loa Loa (eye worm) hypothetical protein 0.0094 0.1585 0.1558
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.1263 0.3677
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0368 0.0338
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.006 0.0964 0.2913
Mycobacterium tuberculosis Conserved protein 0.0077 0.1263 0.1207
Schistosoma mansoni sex comb on midleg homolog 0.0057 0.0893 0.123
Brugia malayi CXXC zinc finger family protein 0.0028 0.0368 0.0265
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0216 0.0111
Schistosoma mansoni hypothetical protein 0.0112 0.1919 0.2641
Chlamydia trachomatis peptide deformylase 0.0456 0.8275 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0216 0.0386
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0216 0.0386
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0071 0.1164 0.1602
Schistosoma mansoni sex comb on midleg homolog 0.0057 0.0893 0.123
Schistosoma mansoni myelin transcription factor 1 myt1 0.0064 0.1038 0.1429
Brugia malayi TAR-binding protein 0.0062 0.0996 0.09
Schistosoma mansoni zinc finger protein 0.0033 0.046 0.0634
Schistosoma mansoni hypothetical protein 0.0344 0.6202 0.8539
Trichomonas vaginalis penicillin-binding protein, putative 0.0077 0.1263 0.2288
Trypanosoma brucei protein kinase, putative 0.006 0.0964 0.2913
Mycobacterium tuberculosis Probable lipase LipD 0.0077 0.1263 0.1207
Schistosoma mansoni serine/threonine protein kinase 0.006 0.0964 0.1328
Brugia malayi Bromodomain containing protein 0.0083 0.1381 0.1289
Loa Loa (eye worm) hypothetical protein 0.0011 0.0049 0.0017
Loa Loa (eye worm) hypothetical protein 0.0071 0.1164 0.1136
Treponema pallidum polypeptide deformylase (def) 0.0456 0.8275 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.0057 0.0893 0.0893
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.1263 0.1739
Mycobacterium ulcerans peptide deformylase 0.0456 0.8275 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0456 0.8275 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0481 0.0662
Echinococcus multilocularis mitogen activated protein kinase 3 0.006 0.0964 0.0964
Loa Loa (eye worm) hypothetical protein 0.0077 0.1263 0.1235
Onchocerca volvulus Huntingtin homolog 0.012 0.2069 0.3844
Loa Loa (eye worm) hypothetical protein 0.0153 0.268 0.2656
Loa Loa (eye worm) hypothetical protein 0.0077 0.1263 0.1235
Mycobacterium tuberculosis Probable lipase LipE 0.0077 0.1263 0.1207
Brugia malayi beta-lactamase family protein 0.0077 0.1263 0.1169
Plasmodium falciparum peptide deformylase 0.0456 0.8275 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.1263 0.2288
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0216 0.0386
Echinococcus granulosus fetal alzheimer antigen falz 0.005 0.078 0.078
Brugia malayi beta-lactamase family protein 0.0077 0.1263 0.1169
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.006 0.0964 0.2629
Echinococcus granulosus cpg binding protein 0.0034 0.0475 0.0475
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0064 0.1038 0.0942
Trypanosoma brucei ISWI complex protein 0.0033 0.046 0.1211
Brugia malayi MAP kinase sur-1 0.006 0.0964 0.0867
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.005 0.078 0.1074
Trichomonas vaginalis conserved hypothetical protein 0.0169 0.2976 0.603
Trypanosoma brucei unspecified product 0.002 0.0216 0.0386
Echinococcus granulosus mitogen activated protein kinase 0.006 0.0964 0.0964
Plasmodium vivax peptide deformylase, putative 0.0456 0.8275 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.006 0.0964 0.2629
Loa Loa (eye worm) PHD-finger family protein 0.0045 0.0674 0.0644
Echinococcus granulosus dna polymerase eta 0.002 0.0216 0.0216
Leishmania major hypothetical protein, conserved 0.0077 0.1263 0.3677
Echinococcus multilocularis dnaJ subfamily B 0.0402 0.7263 0.7263
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0078 0.1287 0.1287
Loa Loa (eye worm) hypothetical protein 0.0174 0.3064 0.3041
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0216 0.0297
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0223 0.3967 0.3967
Loa Loa (eye worm) bromodomain containing protein 0.0038 0.0555 0.0525
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Echinococcus multilocularis beta LACTamase domain containing family member 0.0077 0.1263 0.1263
Onchocerca volvulus 0.0057 0.0893 0.1186
Brugia malayi PHD-finger family protein 0.0056 0.0875 0.0777
Echinococcus multilocularis geminin 0.0166 0.292 0.292
Schistosoma mansoni bromodomain containing protein 0.0139 0.2411 0.332
Brugia malayi beta-lactamase 0.0077 0.1263 0.1169
Loa Loa (eye worm) hypothetical protein 0.012 0.2069 0.2044
Echinococcus granulosus histone acetyltransferase MYST2 0.0064 0.1038 0.1038
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0996 0.1372
Echinococcus multilocularis dna polymerase eta 0.002 0.0216 0.0216
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0112 0.1919 0.1832
Schistosoma mansoni cpg binding protein 0.0028 0.0368 0.0507
Mycobacterium tuberculosis Conserved protein 0.0077 0.1263 0.1207
Giardia lamblia Kinase, CMGC MAPK 0.006 0.0964 1
Trypanosoma cruzi ISWI complex protein 0.0033 0.046 0.0859
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0077 0.1263 0.1207
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0216 0.0216
Schistosoma mansoni cpg binding protein 0.0034 0.0475 0.0653
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0077 0.1263 0.1739
Onchocerca volvulus 0.0077 0.1263 0.2022
Loa Loa (eye worm) mbt repeat family protein 0.0057 0.0893 0.0864
Schistosoma mansoni hypothetical protein 0.0166 0.292 0.402
Echinococcus granulosus mitogen activated protein kinase 3 0.006 0.0964 0.0964
Schistosoma mansoni hypothetical protein 0.0045 0.0674 0.0928
Echinococcus granulosus dna polymerase kappa 0.002 0.0216 0.0216
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.006 0.0964 0.0936
Schistosoma mansoni cpg binding protein 0.0034 0.0475 0.0653
Loa Loa (eye worm) hypothetical protein 0.0064 0.1038 0.1009
Onchocerca volvulus 0.0077 0.1263 0.2022
Schistosoma mansoni hypothetical protein 0.0402 0.7263 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0216 0.0185
Brugia malayi RNA binding protein 0.0062 0.0996 0.09
Mycobacterium tuberculosis Conserved protein 0.0077 0.1263 0.1207
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0071 0.1164 0.1164
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0064 0.1038 0.1038
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.006 0.0964 0.062
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0216 0.0386
Trichomonas vaginalis set domain proteins, putative 0.0268 0.4792 1
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0216 0.0111
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Schistosoma mansoni zinc finger protein 0.0044 0.0661 0.0911
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0077 0.1263 0.1207
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0064 0.1038 0.1038
Mycobacterium tuberculosis Probable esterase LipL 0.0077 0.1263 0.1207
Plasmodium vivax hypothetical protein, conserved 0.0077 0.1263 0.1003
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.1263 0.2288
Trypanosoma brucei Peptide deformylase 2 0.0174 0.3064 1
Trypanosoma cruzi hypothetical protein, conserved 0.0077 0.1263 0.3677
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0996 0.1372
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.0964 0.2629
Onchocerca volvulus 0.0077 0.1263 0.2022
Trypanosoma cruzi Peptide deformylase 2, putative 0.0174 0.3064 1
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0964 0.1636
Loa Loa (eye worm) hypothetical protein 0.0083 0.1384 0.1357
Onchocerca volvulus 0.0112 0.1919 0.3504
Brugia malayi Pre-SET motif family protein 0.0235 0.4194 0.4131
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0964 0.1636
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.006 0.0964 0.2629
Mycobacterium ulcerans beta-lactamase 0.0077 0.1263 0.1299
Brugia malayi follicle stimulating hormone receptor 0.0275 0.4923 0.4869
Schistosoma mansoni hypothetical protein 0.0166 0.292 0.402
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Loa Loa (eye worm) hypothetical protein 0.0077 0.1263 0.1235
Onchocerca volvulus Huntingtin homolog 0.012 0.2069 0.3844
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Toxoplasma gondii histone lysine methyltransferase SET1 0.006 0.0952 0.0604
Echinococcus granulosus zinc finger protein 0.0044 0.0661 0.0661
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0032 0.0032
Loa Loa (eye worm) RNA binding protein 0.0062 0.0996 0.0968
Brugia malayi hypothetical protein 0.012 0.2069 0.1984
Brugia malayi mbt repeat family protein 0.0057 0.0893 0.0795
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0174 0.3064 1
Toxoplasma gondii ABC1 family protein 0.0077 0.1263 0.1003
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Echinococcus multilocularis fetal alzheimer antigen, falz 0.005 0.078 0.078
Loa Loa (eye worm) beta-lactamase 0.0077 0.1263 0.1235
Echinococcus multilocularis dna polymerase kappa 0.002 0.0216 0.0216
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0057 0.0893 0.123
Loa Loa (eye worm) MBCTL1 0.0064 0.1038 0.1009
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0216 0.0297
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0077 0.1263 0.1235
Schistosoma mansoni methyl-cpg binding protein mbd 0.0037 0.0531 0.0731
Loa Loa (eye worm) hypothetical protein 0.0077 0.1263 0.1235
Schistosoma mansoni bromodomain containing protein 0.0011 0.0049 0.0067
Mycobacterium ulcerans hypothetical protein 0.0077 0.1263 0.1299
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0996 0.1372
Onchocerca volvulus 0.0268 0.4792 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.0975 0.1342
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0032 0.0032
Trypanosoma cruzi ISWI complex protein 0.0033 0.046 0.0859
Brugia malayi Bromodomain containing protein 0.0164 0.2881 0.2804
Schistosoma mansoni methyl-cpg binding protein mbd 0.0037 0.0531 0.0731
Trypanosoma brucei hypothetical protein, conserved 0.0077 0.1263 0.3921
Leishmania major hypothetical protein, conserved 0.0033 0.046 0.0859
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0057 0.0893 0.1186
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0174 0.3064 0.2989
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.006 0.0964 0.2629
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0275 0.4923 0.4907
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0078 0.1287 0.1287
Echinococcus multilocularis mitogen activated protein kinase 0.006 0.0964 0.0964
Toxoplasma gondii hypothetical protein 0.0456 0.8275 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0216 0.0386
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0481 0.0481
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0071 0.1164 0.1602
Loa Loa (eye worm) hypothetical protein 0.0077 0.1263 0.1235
Onchocerca volvulus 0.0034 0.0481 0.0254
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0077 0.1263 0.1169
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0964 0.1636
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0216 0.0185
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0456 0.8275 0.9292
Echinococcus granulosus beta LACTamase domain containing family member 0.0077 0.1263 0.1263
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0131 0.2268 0.2268
Trichomonas vaginalis D-aminoacylase, putative 0.0077 0.1263 0.2288
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0223 0.3967 0.3967
Schistosoma mansoni hypothetical protein 0.0033 0.046 0.0634
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0037 0.0531 0.0531
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0996 0.1372
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0131 0.2268 0.2268
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0996 0.0968
Echinococcus granulosus methyl CpG binding domain protein 2 0.0037 0.0531 0.0531
Echinococcus granulosus polycomb protein SCMH1 0.0057 0.0893 0.0893
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0996 0.0996

Activities

No activities found for this compound.

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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