Detailed information for compound 253380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.278 | Formula: C16H15Cl2N3O6S
  • H donors: 2 H acceptors: 6 LogP: 2.91 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)C(N(S(=O)(=O)c1cc(Cl)ccc1Cl)Cc1ccc(cc1)[N+](=O)[O-])C
  • InChi: 1S/C16H15Cl2N3O6S/c1-10(16(22)19-23)20(9-11-2-5-13(6-3-11)21(24)25)28(26,27)15-8-12(17)4-7-14(15)18/h2-8,10,23H,9H2,1H3,(H,19,22)
  • InChiKey: XFMKZLKYMAYVAS-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0168 0.3308 1
Trypanosoma cruzi trypanothione reductase, putative 0.0022 0.0264 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0022 0.027 0.0284
Mycobacterium tuberculosis Probable dehydrogenase 0.005 0.0844 0.4618
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0082 0.1519 1
Schistosoma mansoni polycystin 1-related 0.0032 0.048 0.0596
Echinococcus multilocularis tumor protein p63 0.0194 0.3854 0.4051
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0082 0.1519 1
Echinococcus granulosus tumor protein p63 0.0194 0.3854 0.4777
Echinococcus multilocularis microtubule associated protein 2 0.0396 0.8068 0.848
Onchocerca volvulus 0.0028 0.0403 0.0947
Brugia malayi Calcitonin receptor-like protein seb-1 0.0029 0.0408 0.0408
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0017 0.0168 0.0177
Echinococcus granulosus microtubule associated protein 2 0.0396 0.8068 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0035 0.0538 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0168 0.0209
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0465 0.9513 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0017 0.0168 0.0209
Loa Loa (eye worm) hypothetical protein 0.0028 0.0403 0.1751
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0017 0.0168 0.0177
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0168 0.3308 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0168 0.3308 1
Mycobacterium tuberculosis Probable reductase 0.005 0.0844 0.4618
Toxoplasma gondii thioredoxin reductase 0.0022 0.0264 0.2584
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0016 0.0155 0.0192
Schistosoma mansoni aldehyde dehydrogenase 0.0035 0.0538 0.0667
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0055 0.0959 0.5535
Plasmodium vivax thioredoxin reductase, putative 0.0022 0.0264 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0035 0.0538 0.0667
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0168 0.3308 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0029 0.0408 0.0408
Brugia malayi Pre-SET motif family protein 0.0119 0.2301 0.2301
Loa Loa (eye worm) hypothetical protein 0.0017 0.0168 0.0732
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0082 0.1519 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0168 0.3308 1
Plasmodium falciparum glutathione reductase 0.0022 0.0264 0.5
Brugia malayi glutathione reductase 0.0022 0.0264 0.0264
Trypanosoma brucei trypanothione reductase 0.0022 0.0264 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0168 0.3308 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0168 0.3308 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0168 0.3308 0.5
Schistosoma mansoni hypothetical protein 0.002 0.0219 0.0271
Plasmodium falciparum thioredoxin reductase 0.0022 0.0264 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0396 0.8068 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.005 0.0844 0.4618
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0119 0.2301 1
Loa Loa (eye worm) glutathione reductase 0.0022 0.0264 0.1147
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0055 0.0959 0.1705
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0168 0.0209
Toxoplasma gondii aldehyde dehydrogenase 0.0035 0.0538 1
Brugia malayi Pre-SET motif family protein 0.0017 0.0168 0.0168
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0035 0.0538 0.2181
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0168 0.0209
Schistosoma mansoni cellular tumor antigen P53 0.0028 0.0403 0.05
Mycobacterium tuberculosis Probable oxidoreductase 0.0055 0.0959 0.5535
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0365 0.7425 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0168 0.3308 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.005 0.0844 0.4618
Schistosoma mansoni aldehyde dehydrogenase 0.0035 0.0538 0.0667
Onchocerca volvulus 0.0136 0.2645 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0219 0.0952
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0055 0.0959 0.5535
Echinococcus granulosus histone lysine methyltransferase setb 0.0017 0.0168 0.0209
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0035 0.0538 0.0565
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0029 0.0408 0.1772
Loa Loa (eye worm) thioredoxin reductase 0.0022 0.0264 0.1147
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0168 0.3308 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.005 0.0844 0.4618
Echinococcus granulosus thioredoxin glutathione reductase 0.0022 0.027 0.0335
Brugia malayi latrophilin 2 splice variant baaae 0.002 0.0219 0.0219
Mycobacterium tuberculosis Putative ferredoxin reductase 0.005 0.0844 0.4618
Loa Loa (eye worm) hypothetical protein 0.0029 0.0408 0.1772
Brugia malayi Thioredoxin reductase 0.0022 0.0264 0.0264
Giardia lamblia Fructose-bisphosphate aldolase 0.0168 0.3308 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0168 0.3308 0.5
Plasmodium vivax glutathione reductase, putative 0.0022 0.0264 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 13 uM Inhibition of Clostridium histolyticum collagenase using a linear regression program ChEMBL. 10743957
Ki (binding) = 13 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.
 
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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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