Detailed information for compound 780266

Basic information

Technical information
  • TDR Targets ID: 780266
  • Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chloroph enyl)acetamide
  • MW: 318.778 | Formula: C15H11ClN2O2S
  • H donors: 1 H acceptors: 2 LogP: 4.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)Cl)CSc1nc2c(o1)cccc2
  • InChi: 1S/C15H11ClN2O2S/c16-10-5-7-11(8-6-10)17-14(19)9-21-15-18-12-3-1-2-4-13(12)20-15/h1-8H,9H2,(H,17,19)
  • InChiKey: PLKUVZQRIFAWAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(1,3-benzoxazol-2-ylthio)-N-(4-chlorophenyl)acetamide
  • 2-(1,3-benzoxazol-2-ylsulfanyl)-N-(4-chlorophenyl)ethanamide
  • A1206/0055534
  • 2-(Benzooxazol-2-ylsulfanyl)-N-(4-chloro-phenyl)-acetamide
  • MLS000557887
  • SMR000148603
  • Oprea1_708450
  • ZINC03117650
  • Oprea1_405112

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni apoferritin-2 0.0008 0.0002 0.0006
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0119 0.1014 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.043 0.118
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0016 0.0074 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0031 0.0205 0.0564
Brugia malayi Latrophilin receptor protein 2 0.0063 0.0503 0.0503
Brugia malayi TAR-binding protein 0.0076 0.0624 0.0624
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0624 0.0624
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0218 0.1912 0.2157
Plasmodium falciparum thioredoxin reductase 0.0047 0.0355 1
Plasmodium falciparum glutathione reductase 0.0047 0.0355 1
Schistosoma mansoni hypothetical protein 0.0407 0.364 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.0624 0.0624
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0016 0.0018
Plasmodium vivax glutathione reductase, putative 0.0047 0.0355 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.043 0.118
Loa Loa (eye worm) glutathione reductase 0.0047 0.0355 0.0355
Echinococcus granulosus expressed protein 0.0008 0.0002 0.0006
Schistosoma mansoni hypothetical protein 0.0063 0.0503 0.1383
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0107 0.0905 0.892
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0074 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0063 0.0503 0.0568
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0016 0.0074 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0074 0.0074
Loa Loa (eye worm) latrophilin receptor protein 2 0.0063 0.0503 0.0503
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0074 0.0341
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0355 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.0363 0.0998
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0107 0.0905 0.892
Brugia malayi RNA binding protein 0.0076 0.0624 0.0624
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0031 0.0205 0.0231
Brugia malayi hypothetical protein 0.0235 0.2073 0.2073
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0074 0.5
Plasmodium vivax SET domain protein, putative 0.0031 0.0205 0.4676
Brugia malayi MH2 domain containing protein 0.012 0.1022 0.1022
Loa Loa (eye worm) histone methyltransferase 0.001 0.0016 0.0016
Echinococcus granulosus tar DNA binding protein 0.0076 0.0624 0.1714
Echinococcus multilocularis GPCR, family 2 0.0063 0.0503 0.0568
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.043 0.0485
Onchocerca volvulus 0.0048 0.0363 0.0922
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0355 0.0355
Loa Loa (eye worm) hypothetical protein 0.0235 0.2073 0.2073
Schistosoma mansoni hypothetical protein 0.0072 0.0583 0.1601
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0205 0.3692
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0119 0.1014 1
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.2073 0.2337
Toxoplasma gondii thioredoxin reductase 0.0047 0.0355 0.7895
Brugia malayi latrophilin 2 splice variant baaae 0.0137 0.1174 0.1174
Brugia malayi CXXC zinc finger family protein 0.0029 0.0186 0.0186
Brugia malayi glutathione reductase 0.0047 0.0355 0.0355
Schistosoma mansoni hypothetical protein 0.0063 0.0503 0.1383
Echinococcus multilocularis ferritin 0.0008 0.0002 0.0003
Brugia malayi hypothetical protein 0.0072 0.0583 0.0583
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0205 0.0564
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0015 0.0015
Echinococcus granulosus ferritin 0.0008 0.0002 0.0006
Schistosoma mansoni cpg binding protein 0.0029 0.0186 0.0511
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0035 0.0035
Mycobacterium tuberculosis Probable dehydrogenase 0.0107 0.0905 0.892
Loa Loa (eye worm) hypothetical protein 0.0031 0.0205 0.0205
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0624 0.1714
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.0429 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.043 0.118
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0016 0.0044
Schistosoma mansoni hypothetical protein 0.0137 0.1174 0.3226
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0205 0.0231
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0074 1
Trichomonas vaginalis set domain proteins, putative 0.0239 0.2108 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0355 0.3483
Echinococcus multilocularis cpg binding protein 0.003 0.0201 0.0227
Schistosoma mansoni ferritin 0.0008 0.0002 0.0006
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0074 0.0203
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.2073 0.5695
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0107 0.0905 0.892
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0355 0.04
Brugia malayi Pre-SET motif family protein 0.0031 0.0205 0.0205
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.043 0.118
Echinococcus granulosus histone lysine methyltransferase setb 0.0031 0.0205 0.0564
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0189 0.0521
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0624 0.0703
Schistosoma mansoni hypothetical protein 0.0171 0.1482 0.4073
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0355 0.0974
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0074 0.0341
Onchocerca volvulus 0.0239 0.2108 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.1174 0.1174
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.021 0.1843 0.1843
Schistosoma mansoni hypothetical protein 0.0048 0.0363 0.0998
Schistosoma mansoni apoferritin-2 0.0008 0.0002 0.0006
Brugia malayi Calcitonin receptor-like protein seb-1 0.02 0.1752 0.1752
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.043 0.0485
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0624 0.1714
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0016 0.0074 0.071
Schistosoma mansoni ferritin light chain 0.0008 0.0002 0.0006
Entamoeba histolytica hypothetical protein 0.0072 0.0583 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1022 0.1022
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.043 0.043
Loa Loa (eye worm) hypothetical protein 0.1103 1 1
Echinococcus granulosus geminin 0.0171 0.1482 0.4073
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0119 0.1014 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0363 0.0363
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0624 0.1714
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0624 0.0624
Echinococcus granulosus dnaJ subfamily B 0.0407 0.364 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0107 0.0905 0.892
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.043 0.118
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0355 1
Entamoeba histolytica hypothetical protein 0.0072 0.0583 0.5
Schistosoma mansoni cpg binding protein 0.003 0.0201 0.0552
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0016 0.0074 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0354 0.3161 0.3161
Leishmania major trypanothione reductase 0.0047 0.0355 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0218 0.1912 0.5255
Loa Loa (eye worm) hypothetical protein 0.0354 0.3161 0.3161
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.1103 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0072 0.0583 0.1601
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.8867 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0205 0.0564
Schistosoma mansoni ferritin 0.0008 0.0002 0.0006
Trypanosoma brucei trypanothione reductase 0.0047 0.0355 1
Schistosoma mansoni cpg binding protein 0.003 0.0201 0.0552
Mycobacterium tuberculosis Probable oxidoreductase 0.0119 0.1014 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0063 0.0503 0.0503
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0489 0.1342
Echinococcus granulosus cpg binding protein 0.003 0.0201 0.0552
Echinococcus multilocularis expressed protein 0.0008 0.0002 0.0003
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0074 0.0203
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0624 0.1714
Brugia malayi Thioredoxin reductase 0.0047 0.0355 0.0355
Schistosoma mansoni hypothetical protein 0.0063 0.0503 0.1383
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0205 0.0564
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1022 0.1022
Onchocerca volvulus 0.0031 0.0205 0.01
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.043 0.043
Entamoeba histolytica hypothetical protein 0.0072 0.0583 0.5
Schistosoma mansoni ferritin 0.0008 0.0002 0.0006
Loa Loa (eye worm) hypothetical protein 0.1103 1 1
Mycobacterium tuberculosis Probable reductase 0.0107 0.0905 0.892
Schistosoma mansoni hypothetical protein 0.0063 0.0503 0.1383
Schistosoma mansoni hypothetical protein 0.0171 0.1482 0.4073
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0107 0.0905 0.892
Loa Loa (eye worm) pigment dispersing factor receptor c 0.02 0.1752 0.1752
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0035 0.0035
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0063 0.0503 0.1383
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0624 0.1714
Echinococcus multilocularis geminin 0.0171 0.1482 0.1672
Loa Loa (eye worm) hypothetical protein 0.0063 0.0503 0.0503
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0624 0.0624
Schistosoma mansoni ferritin 0.0008 0.0002 0.0006
Brugia malayi Pre-SET motif family protein 0.021 0.1843 0.1843
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0186 0.0186
Echinococcus granulosus GPCR family 2 0.0063 0.0503 0.1383
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0072 0.0583 0.0657
Entamoeba histolytica hypothetical protein 0.0072 0.0583 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0072 0.0583 0.1601
Treponema pallidum NADH oxidase 0.0016 0.0074 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0074 0.0084
Echinococcus multilocularis dnaJ subfamily B 0.0407 0.364 0.4105
Schistosoma mansoni ferritin light chain 0.0008 0.0002 0.0006
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0016 0.0074 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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 (functional) 18.3564 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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