Detailed information for compound 895535

Basic information

Technical information
  • TDR Targets ID: 895535
  • Name: 4-(4-chlorophenyl)sulfonyl-2-ethylsulfonyl-N- (2-methoxyethyl)-1,3-thiazol-5-amine
  • MW: 424.943 | Formula: C14H17ClN2O5S3
  • H donors: 1 H acceptors: 5 LogP: 3.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNc1sc(nc1S(=O)(=O)c1ccc(cc1)Cl)S(=O)(=O)CC
  • InChi: 1S/C14H17ClN2O5S3/c1-3-24(18,19)14-17-13(12(23-14)16-8-9-22-2)25(20,21)11-6-4-10(15)5-7-11/h4-7,16H,3,8-9H2,1-2H3
  • InChiKey: RMIPIXVIVVFAEC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(4-chlorophenyl)sulfonyl-2-ethylsulfonyl-N-(2-methoxyethyl)thiazol-5-amine
  • 4-(4-chlorophenyl)sulfonyl-2-ethylsulfonyl-N-(2-methoxyethyl)-5-thiazolamine
  • [4-(4-chlorophenyl)sulfonyl-2-ethylsulfonyl-thiazol-5-yl]-(2-methoxyethyl)amine
  • 4-[(4-chlorophenyl)sulfonyl]-2-(ethylsulfonyl)-N-(2-methoxyethyl)-1,3-thiazol-5-amine
  • MLS000660514
  • SMR000310033

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0288 0.1397 0.1515
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0288 0.1397 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.012 0.0302 0.0302
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0288 0.1397 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.012 0.0302 0.0302
Schistosoma mansoni thyroid hormone receptor 0.1613 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.012 0.0302 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0288 0.1397 0.5
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0739 0.432 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.012 0.0302 0.5
Echinococcus multilocularis FTZ F1 alpha 0.012 0.0302 0.0302
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0288 0.1397 0.1397
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.012 0.0302 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.0739 0.432 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0288 0.1397 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0288 0.1397 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.012 0.0302 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0739 0.432 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.012 0.0302 0.0328
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0739 0.432 0.5
Echinococcus granulosus FTZ F1 alpha 0.012 0.0302 0.0328
Loa Loa (eye worm) steroid hormone receptor 0.012 0.0302 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.012 0.0302 0.0302
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.012 0.0302 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.012 0.0302 0.0302
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0739 0.432 1
Onchocerca volvulus 0.012 0.0302 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.012 0.0302 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0739 0.432 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0739 0.432 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.012 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.012 0.0302 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.1493 0.9221 0.9221
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0739 0.432 1
Schistosoma mansoni thyroid hormone receptor 0.1613 1 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0739 0.432 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0288 0.1397 0.1397
Loa Loa (eye worm) hypothetical protein 0.012 0.0302 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.012 0.0302 0.0328
Schistosoma mansoni retinoic acid receptor RXR 0.012 0.0302 0.0302
Onchocerca volvulus Bile acid receptor homolog 0.012 0.0302 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.012 0.0302 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0288 0.1397 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0739 0.432 1
Schistosoma mansoni RAR-like nuclear receptor 0.012 0.0302 0.0302
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.012 0.0302 0.0302
Loa Loa (eye worm) hypothetical protein 0.012 0.0302 0.5
Schistosoma mansoni hypothetical protein 0.1493 0.9221 0.9221
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.012 0.0302 0.0302
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.012 0.0302 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.012 0.0302 0.0302
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0288 0.1397 0.5
Loa Loa (eye worm) hypothetical protein 0.012 0.0302 0.5
Leishmania major dihydroorotate dehydrogenase 0.0739 0.432 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0739 0.432 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.012 0.0302 0.0302
Echinococcus granulosus nuclear receptor 2DBD gamma 0.012 0.0302 0.0328
Loa Loa (eye worm) hypothetical protein 0.012 0.0302 0.5
Loa Loa (eye worm) hypothetical protein 0.012 0.0302 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.0739 0.432 0.432
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.012 0.0302 0.0302
Echinococcus multilocularis ecdysone induced protein 78C 0.012 0.0302 0.0302
Schistosoma mansoni coup transcription factor 0.012 0.0302 0.0302
Schistosoma mansoni retinoid-x-receptor (RXR) 0.012 0.0302 0.0302
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.012 0.0302 0.0302
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.012 0.0302 0.0328
Loa Loa (eye worm) hypothetical protein 0.012 0.0302 0.5
Loa Loa (eye worm) hypothetical protein 0.012 0.0302 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.012 0.0302 0.0328
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0288 0.1397 0.1515
Schistosoma mansoni nuclear hormone receptor 0.012 0.0302 0.0302
Brugia malayi Zinc finger, C2H2 type family protein 0.0288 0.1397 0.2724
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.012 0.0302 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.012 0.0302 0.0328
Echinococcus granulosus retinoic acid receptor rxr beta a 0.012 0.0302 0.0328
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.1493 0.9221 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0739 0.432 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.012 0.0302 0.0302
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.012 0.0302 0.0328
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0739 0.432 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) 25.1189 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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