Detailed information for compound 1220977

Basic information

Technical information
  • TDR Targets ID: 1220977
  • Name: 5-[(4-chlorophenyl)methylsulfinylmethyl]-N-[2 -(3,4-diethoxyphenyl)ethyl]furan-2-carboxamid e
  • MW: 490.012 | Formula: C25H28ClNO5S
  • H donors: 2 H acceptors: 2 LogP: 5.36 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(CCNC(=O)c2ccc(o2)C[S+](Cc2ccc(cc2)Cl)[O-])ccc1OCC
  • InChi: 1S/C25H28ClNO5S/c1-3-30-22-11-7-18(15-24(22)31-4-2)13-14-27-25(28)23-12-10-21(32-23)17-33(29)16-19-5-8-20(26)9-6-19/h5-12,15H,3-4,13-14,16-17H2,1-2H3,(H,27,28)
  • InChiKey: WLJYHDKMEUDSGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[(4-chlorophenyl)methylsulfinylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-2-furancarboxamide
  • 5-[(4-chlorobenzyl)sulfinylmethyl]-N-[2-(3,4-diethoxyphenyl)ethyl]-2-furamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
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) glycosyl hydrolase family 31 protein 0.0036 0.0262 0.0262
Schistosoma mansoni alpha-glucosidase 0.014 0.3993 0.3993
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0606 0.0606
Toxoplasma gondii thioredoxin reductase 0.0038 0.0322 0.0452
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0257 0.0257
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0257 0.0095
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1996 0.197
Treponema pallidum polypeptide deformylase (def) 0.0227 0.7131 0.6761
Trypanosoma brucei glucosidase, putative 0.0036 0.0262 0.126
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1143 0.1289
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0093 0.2307 0.2307
Entamoeba histolytica hypothetical protein 0.0043 0.0531 0.0293
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0531 0.0531
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0257 0.036
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0606 0.0606
Leishmania major trypanothione reductase 0.0038 0.0322 0.0358
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.9443 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0257 0.0257
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.9443 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.034 0.034
Schistosoma mansoni survival motor neuron protein 0.0048 0.0695 0.0695
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0095 0.2405 0.3088
Loa Loa (eye worm) beta-lactamase 0.0036 0.0257 0.0257
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.1143 0.1143
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0606 0.0606
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0794 0.0674
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.9443 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1143 0.1143
Brugia malayi RNA, U transporter 1 0.0082 0.1906 0.256
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0257
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0087 0.2082 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0162 0.4806 0.4806
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0606 0.0606
Schistosoma mansoni hypothetical protein 0.0048 0.0695 0.0695
Plasmodium falciparum glutathione reductase 0.0038 0.0322 0.0452
Toxoplasma gondii hypothetical protein 0.0227 0.7131 1
Onchocerca volvulus 0.0048 0.0695 0.21
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.9443 1
Schistosoma mansoni chromobox protein 0.0084 0.1996 0.1996
Echinococcus multilocularis serotonin transporter 0.0093 0.2307 0.2307
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0262 0.0029
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0257 0.0095
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0257
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0262 0.0352
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0606 0.0606
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0257
Brugia malayi Thioredoxin reductase 0.0038 0.0322 0.0433
Onchocerca volvulus 0.0037 0.0298 0.0195
Mycobacterium tuberculosis Probable dehydrogenase 0.0086 0.2059 0.2592
Brugia malayi beta-lactamase family protein 0.0036 0.0257 0.0345
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0606 0.0606
Echinococcus multilocularis chromobox protein 1 0.0084 0.1996 0.1996
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.1143 0.1274
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0142 0.4084 0.5567
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0262 0.0101
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0257 0.0257
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.9443 1
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0322 0.0358
Loa Loa (eye worm) hypothetical protein 0.0093 0.2307 0.2307
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0531 0.0531
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0257 0.0257
Chlamydia trachomatis peptide deformylase 0.0227 0.7131 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0606 0.0606
Loa Loa (eye worm) serotonin transporter b 0.0093 0.2307 0.2307
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0262 0.0262
Echinococcus granulosus chromobox protein 1 0.0084 0.1996 0.1996
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0262 0.0101
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0606 0.0606
Loa Loa (eye worm) hypothetical protein 0.0037 0.0298 0.0298
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.1143 0.1143
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0262 0.0029
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.4806 0.4806
Loa Loa (eye worm) solute carrier family 6 member 4 0.0093 0.2307 0.2307
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.1996 0.1996
Echinococcus granulosus serotonin transporter 0.0093 0.2307 0.2307
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.9443 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.0665 0.1953
Loa Loa (eye worm) hypothetical protein 0.0047 0.0665 0.0665
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.7442 0.7442
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0257 0.0345
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0093 0.2307 0.2307
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0262 0.0029
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0257 0.0095
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0794 0.0674
Brugia malayi Heterochromatin protein 1 0.0084 0.1996 0.2682
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0606 0.0814
Mycobacterium tuberculosis Probable oxidoreductase 0.0095 0.2405 0.3088
Trichomonas vaginalis chromobox protein, putative 0.0084 0.1996 0.197
Toxoplasma gondii ABC1 family protein 0.0036 0.0257 0.036
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0306 1 1
Trichomonas vaginalis esterase, putative 0.0036 0.0257 0.0095
Trypanosoma brucei Polypeptide deformylase 1 0.0087 0.2082 1
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0257 0.1234
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0095 0.2405 0.3124
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0227 0.7131 0.9885
Plasmodium falciparum peptide deformylase 0.0227 0.7131 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0086 0.2059 0.2592
Schistosoma mansoni alpha-glucosidase 0.014 0.3993 0.3993
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0086 0.2059 0.2592
Loa Loa (eye worm) hypothetical protein 0.0235 0.7442 0.7442
Brugia malayi beta-lactamase 0.0036 0.0257 0.0345
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0257
Onchocerca volvulus 0.0093 0.2307 0.9822
Loa Loa (eye worm) hypothetical protein 0.0093 0.2307 0.2307
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0227 0.7131 0.5
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0086 0.2059 0.2622
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0086 0.2059 0.2592
Plasmodium vivax glutathione reductase, putative 0.0038 0.0322 0.0452
Trypanosoma cruzi Peptide deformylase 2, putative 0.0087 0.2082 1
Mycobacterium tuberculosis Probable reductase 0.0086 0.2059 0.2592
Trypanosoma cruzi Peptide deformylase 2, putative 0.0087 0.2082 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0291 0.9443 0.5
Brugia malayi glutathione reductase 0.0038 0.0322 0.0433
Loa Loa (eye worm) glutathione reductase 0.0038 0.0322 0.0322
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0262 0.0262
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0262 0.0368
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0262 0.0101
Schistosoma mansoni hypothetical protein 0.0043 0.0531 0.0531
Brugia malayi chromobox protein homolog 3 0.0047 0.0665 0.0893
Brugia malayi Glycosyl hydrolases family 31 protein 0.0162 0.4806 0.6458
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0262 0.0101
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0322 0.0322
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0086 0.2059 0.2592
Schistosoma mansoni chromobox protein 0.0084 0.1996 0.1996
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.034 0.034
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0095 0.2405 0.3088
Echinococcus multilocularis chromobox protein 1 0.0084 0.1996 0.1996
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0695 0.0934
Entamoeba histolytica hypothetical protein 0.0043 0.0531 0.0293
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.1143 0.4854
Loa Loa (eye worm) hypothetical protein 0.0036 0.0257 0.0257
Echinococcus granulosus lysosomal alpha glucosidase 0.0162 0.4806 0.4806
Entamoeba histolytica hypothetical protein 0.0043 0.0531 0.0293
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.1143 0.1143
Echinococcus multilocularis lysosomal alpha glucosidase 0.0162 0.4806 0.4806
Schistosoma mansoni alpha glucosidase 0.0036 0.0262 0.0262
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0262 0.0101
Leishmania major polypeptide deformylase-like protein, putative 0.0087 0.2082 1
Onchocerca volvulus 0.0094 0.2344 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0142 0.4084 0.5567
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1143 0.1289
Mycobacterium ulcerans peptide deformylase 0.0227 0.7131 1
Schistosoma mansoni hypothetical protein 0.0306 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.1143 0.1289
Schistosoma mansoni sodium/chloride dependent transporter 0.0093 0.2307 0.2307
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0142 0.4084 0.5503
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.9443 1
Trypanosoma brucei Peptide deformylase 2 0.0087 0.2082 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0665 0.0535
Treponema pallidum fructose-bisphosphate aldolase 0.0291 0.9443 1
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.0665 0.0535
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0038 0.0322 0.0094
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0531 0.0531
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0262 0.0101
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.7442 0.7442
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.9443 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0087 0.2082 1
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0257 0.0095
Echinococcus multilocularis snurportin 1 0.0306 1 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0291 0.9443 1
Entamoeba histolytica hypothetical protein 0.0043 0.0531 0.0293
Brugia malayi beta-lactamase family protein 0.0036 0.0257 0.0345
Plasmodium vivax thioredoxin reductase, putative 0.0038 0.0322 0.0452
Brugia malayi hypothetical protein 0.0043 0.0531 0.0713
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0257 0.0257
Plasmodium vivax peptide deformylase, putative 0.0227 0.7131 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0262 0.0101
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0262 0.0101
Loa Loa (eye worm) norepinephrine transporter 0.0093 0.2307 0.2307
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0794 0.2571
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0291 0.9443 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0227 0.7131 1
Plasmodium falciparum thioredoxin reductase 0.0038 0.0322 0.0452
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0257 0.0095
Brugia malayi hypothetical protein 0.0235 0.7442 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.7211 1
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.1143 0.1603
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0262 0.0101
Trypanosoma brucei trypanothione reductase 0.0038 0.0322 0.1548
Echinococcus granulosus chromobox protein 1 0.0084 0.1996 0.1996
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0093 0.2307 0.31

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 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
Potency (functional) 8.1995 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] 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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