Detailed information for compound 252542

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.263 | Formula: C16H14Cl2N2O7S
  • H donors: 2 H acceptors: 7 LogP: 3.84 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(Cl)c(c(c1)S(=O)(=O)N(C(C(=O)O)C)Cc1ccc(cc1)[N+](=O)[O-])O
  • InChi: 1S/C16H14Cl2N2O7S/c1-9(16(22)23)19(8-10-2-4-12(5-3-10)20(24)25)28(26,27)14-7-11(17)6-13(18)15(14)21/h2-7,9,21H,8H2,1H3,(H,22,23)
  • InChiKey: HLKWLOAKMKBIRN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Clostridium perfringens (strain 13 / Type A) Microbial collagenase 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
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0012 0.0076 0.0076
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0036 0.0484 1
Trichomonas vaginalis ap endonuclease, putative 0.0036 0.0484 1
Brugia malayi exodeoxyribonuclease III family protein 0.0036 0.0484 0.2351
Echinococcus granulosus muscleblind protein 0.0128 0.2058 0.2058
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0036 0.0484 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0047 0.0679 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0047 0.0679 1
Schistosoma mansoni polycystin 1-related 0.0032 0.0416 0.0416
Brugia malayi Isocitrate dehydrogenase 0.0012 0.0076 0.0371
Toxoplasma gondii aldehyde dehydrogenase 0.0047 0.0679 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0047 0.0679 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0026 0.0308 0.3844
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0029 0.036 0.6953
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0029 0.036 0.4705
Schistosoma mansoni inositol monophosphatase 0.0029 0.036 0.036
Onchocerca volvulus Huntingtin homolog 0.0096 0.1507 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0026 0.0308 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0047 0.0679 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.2058 1
Toxoplasma gondii exonuclease III APE 0.0036 0.0484 0.6768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0036 0.0484 0.0484
Echinococcus multilocularis muscleblind protein 0.0128 0.2058 0.2058
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0036 0.0484 0.6768
Echinococcus multilocularis microtubule associated protein 2 0.0589 1 1
Brugia malayi Muscleblind-like protein 0.0128 0.2058 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0047 0.0679 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0029 0.036 0.4705
Echinococcus multilocularis inositol monophosphatase 1 0.0029 0.036 0.036
Echinococcus granulosus inositol monophosphatase 1 0.0029 0.036 0.036
Loa Loa (eye worm) hypothetical protein 0.0096 0.1507 0.7322
Loa Loa (eye worm) hypothetical protein 0.0096 0.1507 0.7322
Schistosoma mansoni ap endonuclease 0.0036 0.0484 0.0484
Schistosoma mansoni microtubule-associated protein tau 0.0589 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0029 0.036 0.6953
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0036 0.0484 0.2351
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0047 0.0679 0.0679
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0012 0.0076 0.0076
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0036 0.0484 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0036 0.0484 0.0215
Loa Loa (eye worm) isocitrate dehydrogenase 0.0012 0.0076 0.0371
Echinococcus multilocularis isocitrate dehydrogenase 0.0012 0.0076 0.0076
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0012 0.0076 0.0076
Loa Loa (eye worm) inositol-1 0.0029 0.036 0.1748
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0036 0.0484 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0036 0.0484 0.0484
Brugia malayi hypothetical protein 0.0096 0.1507 0.7322
Loa Loa (eye worm) hypothetical protein 0.0128 0.2058 1
Schistosoma mansoni aldehyde dehydrogenase 0.0047 0.0679 0.0679
Brugia malayi Inositol-1 0.0029 0.036 0.1748
Schistosoma mansoni inositol monophosphatase 0.0029 0.036 0.036
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0036 0.0484 0.3895
Schistosoma mansoni ap endonuclease 0.0036 0.0484 0.0484
Trichomonas vaginalis ap endonuclease, putative 0.0036 0.0484 1
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0365 0.6145 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0047 0.0679 0.0679
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0012 0.0076 0.0076
Onchocerca volvulus Huntingtin homolog 0.0096 0.1507 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0012 0.0076 0.0076
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0012 0.0076 0.0076
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0029 0.036 0.6953
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0036 0.0484 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0036 0.0484 0.5
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0036 0.0484 0.6768
Brugia malayi isocitrate dehydrogenase 0.0012 0.0076 0.0371
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0036 0.0484 0.5
Echinococcus multilocularis muscleblind protein 1 0.0128 0.2058 0.2058
Schistosoma mansoni aldehyde dehydrogenase 0.0047 0.0679 0.0679
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0036 0.0484 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.5 uM Inhibition of Clostridium histolyticum collagenase using a linear regression program ChEMBL. 10743957
Ki (binding) = 2.5 uM Inhibition of Clostridium histolyticum collagenase using a linear regression program ChEMBL. 10743957

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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