Detailed information for compound 208197

Basic information

Technical information
  • TDR Targets ID: 208197
  • Name: 2-[4-[(2,4-dichlorophenyl)sulfonyl-methylamin o]butylsulfanylmethyl]-2-hydroxybutanedioic a cid
  • MW: 474.376 | Formula: C16H21Cl2NO7S2
  • H donors: 3 H acceptors: 7 LogP: 1.95 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC(C(=O)O)(CSCCCCN(S(=O)(=O)c1ccc(cc1Cl)Cl)C)O
  • InChi: 1S/C16H21Cl2NO7S2/c1-19(28(25,26)13-5-4-11(17)8-12(13)18)6-2-3-7-27-10-16(24,15(22)23)9-14(20)21/h4-5,8,24H,2-3,6-7,9-10H2,1H3,(H,20,21)(H,22,23)
  • InChiKey: XYSQTGPOHZRMFD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[(2,4-dichlorophenyl)sulfonyl-methyl-amino]butylsulfanylmethyl]-2-hydroxy-butanedioic acid
  • 2-[[4-[(2,4-dichlorophenyl)sulfonyl-methylamino]butylthio]methyl]-2-hydroxybutanedioic acid
  • 2-[[4-[(2,4-dichlorophenyl)sulfonyl-methyl-amino]butylthio]methyl]-2-hydroxy-succinic acid

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
Loa Loa (eye worm) hypothetical protein 0.0031 0.0034 0.0003
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0067 0.0291 0.0238
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0034 0.0054 0.0023
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0034 0.0054 0.0019
Echinococcus granulosus fibrillin 1 0.0031 0.0034 0.0003
Loa Loa (eye worm) hypothetical protein 0.0067 0.029 0.026
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0116 0.0646 0.0646
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1225 0.8653 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0034 0.0003
Giardia lamblia High cysteine protein 0.0031 0.0034 0.5
Schistosoma mansoni integrin alpha-ps 0.0036 0.0066 0.0036
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0054 0.0023
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0067 0.0291 0.0261
Brugia malayi Kelch motif family protein 0.0148 0.0877 0.0877
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.1411 1 1
Schistosoma mansoni integrin beta subunit 0.0574 0.3955 0.3936
Giardia lamblia High cysteine protein 0.0031 0.0034 0.5
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.1411 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0067 0.0291 0.0238
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0054 0.0023
Brugia malayi aspartic protease BmAsp-2, identical 0.0034 0.0054 0.0054
Brugia malayi EGF-like domain containing protein 0.0031 0.0034 0.0034
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0514 0.0514
Echinococcus granulosus fibrillin 2 0.0031 0.0034 0.0003
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.1411 1 1
Echinococcus multilocularis integrin alpha ps 0.0033 0.0046 0.0015
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0187 0.1155 0.1033
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.1411 1 1
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0034 0.0054 0.0019
Schistosoma mansoni integrin alpha-ps 0.0069 0.0305 0.0275
Giardia lamblia Neurogenic locus Notch protein precursor 0.0031 0.0034 0.5
Schistosoma mansoni memapsin-2 (A01 family) 0.0849 0.594 0.5928
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0054 0.0023
Echinococcus multilocularis fibrillin 1 0.0031 0.0034 0.0003
Onchocerca volvulus 0.0034 0.0054 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0514 0.0484
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0054 0.0023
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0067 0.0291 0.0261
Echinococcus multilocularis integrin alpha 3 0.0118 0.0658 0.0629
Loa Loa (eye worm) aspartyl protease 6 0.0034 0.0054 0.0023
Echinococcus multilocularis integrin beta 2 0.0722 0.5025 0.5009
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1225 0.8653 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1225 0.8653 1
Toxoplasma gondii aspartyl protease 0.0034 0.0054 0.0019
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.1411 1 1
Brugia malayi EGF-like domain containing protein 0.0031 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0085 0.0419 0.039
Loa Loa (eye worm) hypothetical protein 0.0034 0.0054 0.0023
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0034 0.0054 0.0023
Echinococcus multilocularis adam 0.0031 0.0034 0.0003
Schistosoma mansoni serine-type protease inhibitor 0.0428 0.2899 0.2877
Schistosoma mansoni serine-type protease inhibitor 0.0428 0.2899 0.2877
Giardia lamblia Tenascin-37 0.0031 0.0034 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0034 0.0054 0.0023
Loa Loa (eye worm) hypothetical protein 0.0098 0.0514 0.0484
Toxoplasma gondii aspartyl protease ASP3 0.0034 0.0054 0.0019
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0034 0.0054 0.0023
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.0067 0.0291 0.0257
Loa Loa (eye worm) hypothetical protein 0.0031 0.0034 0.0003
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0031 0.0031
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0067 0.0291 0.0261
Schistosoma mansoni hypothetical protein 0.0067 0.029 0.026
Schistosoma mansoni hypothetical protein 0.0033 0.0046 0.0015
Brugia malayi hypothetical protein 0.0034 0.0054 0.0054
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1225 0.8653 1
Chlamydia trachomatis transcriptional repressor NrdR 0.0187 0.1155 0.089
Schistosoma mansoni cathepsin D (A01 family) 0.0034 0.0054 0.0023
Brugia malayi aspartic protease BmAsp-1, identical 0.0034 0.0054 0.0054
Echinococcus granulosus adam 0.0031 0.0034 0.0003
Brugia malayi EGF-like domain containing protein 0.0031 0.0034 0.0034
Echinococcus granulosus integrin alpha ps 0.0033 0.0046 0.0015
Echinococcus multilocularis integrin alpha ps 0.0069 0.0305 0.0275
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0148 0.0877 0.0849
Brugia malayi hypothetical protein 0.0034 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0121 0.0678 0.0649
Loa Loa (eye worm) hypothetical protein 0.0031 0.0034 0.0003
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.1411 1 1
Echinococcus granulosus integrin beta 2 0.0722 0.5025 0.5009
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0054 0.0023
Loa Loa (eye worm) hypothetical protein 0.0036 0.0066 0.0036
Brugia malayi hypothetical protein 0.0148 0.0877 0.0877
Brugia malayi EGF-like domain containing protein 0.0031 0.0034 0.0034
Echinococcus granulosus integrin alpha 3 0.0118 0.0658 0.0629
Loa Loa (eye worm) hypothetical protein 0.0033 0.0046 0.0015
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.1411 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.029 0.029
Brugia malayi Pepsin A precursor 0.0034 0.0054 0.0054
Loa Loa (eye worm) hypothetical protein 0.0148 0.0877 0.0849
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0514 0.0514
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.1411 1 1
Loa Loa (eye worm) integrin alpha pat-2 0.0237 0.1517 0.1491
Schistosoma mansoni integrin alpha 0.0154 0.0917 0.0889
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0054 0.0023
Giardia lamblia hypothetical protein 0.0031 0.0034 0.5
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.1411 1 1
Onchocerca volvulus 0.0034 0.0054 1
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.1411 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0975 0.685 0.685
Giardia lamblia Tenascin-X 0.0031 0.0034 0.5
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.1411 1 1
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.1411 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0054 0.0023
Giardia lamblia Tenascin precursor 0.0031 0.0034 0.5
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0067 0.0291 0.0261
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0054 0.0023
Echinococcus multilocularis fibrillin 2 0.0031 0.0034 0.0003
Brugia malayi Eukaryotic aspartyl protease family protein 0.0034 0.0054 0.0054
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0031 0.0031
Giardia lamblia Tenascin-like 0.0031 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.0646 0.0617
Schistosoma mansoni cathepsin D (A01 family) 0.0034 0.0054 0.0023
Echinococcus multilocularis protein jagged 2 0.0031 0.0034 0.0003
Echinococcus granulosus integrin alpha ps 0.0069 0.0305 0.0275
Loa Loa (eye worm) integrin beta-2 0.0975 0.685 0.6841
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0376 0.2521 0.2297
Brugia malayi ribonucleotide reductase 2 0.0067 0.0291 0.0291
Loa Loa (eye worm) hypothetical protein 0.0034 0.0054 0.0023
Giardia lamblia Neurogenic locus notch-like protein 0.0031 0.0034 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0054 0.0023
Toxoplasma gondii aspartyl protease ASP1 0.0034 0.0054 0.0019
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0034 0.0054 0.0022
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1225 0.8653 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0034 0.0054 0.0023
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.044 0.2987 0.3225
Brugia malayi Integrin alpha pat-2 precursor 0.0154 0.0917 0.0917
Echinococcus multilocularis integrin alpha ps 0.0069 0.0305 0.0275

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 178 uM Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH. ChEMBL. 8784456
Ki (binding) = 178 uM Inhibitory activity against rat ATP-citrate lyase activity by the maleate dehydrogenase catalyzed reduction of oxaloacetate by NADH. ChEMBL. 8784456

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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