Detailed information for compound 1070637

Basic information

Technical information
  • TDR Targets ID: 1070637
  • Name: 3,5-di(phenyl)-2-(3,4,4-trimethyl-2-sulfanyli dene-1,3-thiazolidin-5-yl)-3a,6a-dihydro-3H-p yrrolo[3,4-d][1,2]oxazole-4,6-dione
  • MW: 453.577 | Formula: C23H23N3O3S2
  • H donors: 0 H acceptors: 2 LogP: 3.85 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(c2ccccc2)C(=O)C2C1ON(C2c1ccccc1)C1SC(=S)N(C1(C)C)C
  • InChi: 1S/C23H23N3O3S2/c1-23(2)21(31-22(30)24(23)3)26-17(14-10-6-4-7-11-14)16-18(29-26)20(28)25(19(16)27)15-12-8-5-9-13-15/h4-13,16-18,21H,1-3H3
  • InChiKey: PFLZKMORWYXNMB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3,5-di(phenyl)-2-(3,4,4-trimethyl-2-thioxo-thiazolidin-5-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione
  • 3,5-di(phenyl)-2-(3,4,4-trimethyl-2-thioxo-5-thiazolidinyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-dione
  • 3,5-di(phenyl)-2-(3,4,4-trimethyl-2-thioxo-thiazolidin-5-yl)-3a,6a-dihydro-3H-pyrrolo[3,4-d]isoxazole-4,6-quinone
  • ChemDiv1_027553
  • EU-0018255
  • MLS000590367
  • SMR000217363
  • AG-205/11771228
  • STOCK1S-25377
  • 3,5-Diphenyl-2-(3,4,4-trimethyl-2-thioxo-thiazolidin-5-yl)-tetrahydro-pyrrolo[3,4-d]isoxazole-4,6-dione
  • A1728/0073522

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) hypothetical protein 0.0039 0.006 0.009
Schistosoma mansoni lamin 0.0141 0.1473 0.1473
Schistosoma mansoni hypothetical protein 0.0066 0.0431 0.0431
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0871 0.1306
Echinococcus granulosus geminin 0.0529 0.6902 0.6902
Echinococcus multilocularis lamin dm0 0.0141 0.1473 0.1473
Schistosoma mansoni hypothetical protein 0.0078 0.0606 0.0606
Treponema pallidum exodeoxyribonuclease (exoA) 0.0077 0.0586 0.5
Brugia malayi beta-lactamase family protein 0.0039 0.006 0.009
Echinococcus granulosus tumor protein p63 0.0665 0.88 0.88
Loa Loa (eye worm) hypothetical protein 0.0065 0.0423 0.0633
Loa Loa (eye worm) glutaminase 0.0264 0.3198 0.4792
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.006 0.009
Loa Loa (eye worm) hypothetical protein 0.0208 0.2416 0.362
Echinococcus granulosus lamin 0.0141 0.1473 0.1473
Echinococcus granulosus GPCR family 2 0.0066 0.0431 0.0431
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.0606 0.0606
Leishmania major cathepsin L-like protease 0.0126 0.1273 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0216 0.2527 0.3786
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0077 0.0586 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.028 0.3418 0.3418
Schistosoma mansoni intermediate filament proteins 0.0141 0.1473 0.1473
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.0613 0.4562
Schistosoma mansoni hypothetical protein 0.0142 0.1497 0.1497
Loa Loa (eye worm) intermediate filament protein 0.0141 0.1473 0.2208
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.028 0.3418 0.3418
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0077 0.0586 0.4333
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0077 0.0586 0.1781
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.0606 0.0606
Schistosoma mansoni thyroid hormone receptor 0.0278 0.3394 0.3394
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.028 0.3418 0.3418
Brugia malayi cytoplasmic intermediate filament protein 0.0075 0.0563 0.0843
Schistosoma mansoni hypothetical protein 0.0529 0.6902 0.6902
Schistosoma mansoni glutaminase 0.0264 0.3198 0.3198
Trichomonas vaginalis glutaminase, putative 0.0264 0.3198 1
Schistosoma mansoni hypothetical protein 0.0035 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0068 0.0459 0.0687
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0141 0.1473 0.2208
Loa Loa (eye worm) hypothetical protein 0.0066 0.0431 0.0646
Leishmania major cathepsin L-like protease 0.0126 0.1273 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.006 0.006
Loa Loa (eye worm) MH2 domain-containing protein 0.0513 0.6674 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Mycobacterium leprae Probable lipase LipE 0.0039 0.006 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.028 0.3418 0.3418
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.0006 0.0006
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0066 0.0431 0.0431
Echinococcus multilocularis thyroid hormone receptor alpha 0.0278 0.3394 0.3394
Trypanosoma brucei PAB1-binding protein , putative 0.0079 0.0613 0.4562
Loa Loa (eye worm) glutaminase 2 0.0264 0.3198 0.4792
Entamoeba histolytica hypothetical protein 0.0078 0.0606 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0423 0.0633
Plasmodium vivax ataxin-2 like protein, putative 0.0079 0.0613 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0077 0.0586 0.0586
Trypanosoma cruzi cruzipain precursor, putative 0.0126 0.1273 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.028 0.3418 0.5121
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.028 0.3418 0.5121
Echinococcus multilocularis musashi 0.0141 0.1473 0.1473
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0077 0.0586 0.1675
Trichomonas vaginalis ap endonuclease, putative 0.0077 0.0586 0.1675
Onchocerca volvulus 0.0097 0.0871 0.2814
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0068 0.0459 0.0459
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0248 0.2974 0.2974
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.006 0.006
Schistosoma mansoni hypothetical protein 0.0066 0.0431 0.0431
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.006 0.006
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Entamoeba histolytica hypothetical protein 0.0078 0.0606 1
Echinococcus multilocularis lamin 0.0141 0.1473 0.1473
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0077 0.0586 0.4333
Leishmania major hypothetical protein, conserved 0.0079 0.0613 0.4562
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0066 0.0431 0.0431
Echinococcus granulosus intermediate filament protein 0.0141 0.1473 0.1473
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.0006 0.0006
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.006 0.009
Loa Loa (eye worm) hypothetical protein 0.0039 0.006 0.009
Onchocerca volvulus 0.0246 0.2944 1
Echinococcus multilocularis geminin 0.0529 0.6902 0.6902
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Brugia malayi glutaminase DH11.1 0.0264 0.3198 0.4792
Schistosoma mansoni hypothetical protein 0.0529 0.6902 0.6902
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0208 0.2416 0.362
Loa Loa (eye worm) hypothetical protein 0.0141 0.1473 0.2208
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.028 0.3418 0.3418
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.0606 0.0606
Brugia malayi Intermediate filament tail domain containing protein 0.0141 0.1473 0.2208
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.028 0.3418 0.3418
Trypanosoma cruzi major cysteine proteinase, putative 0.0099 0.0896 0.6893
Trichomonas vaginalis ap endonuclease, putative 0.0077 0.0586 0.1675
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0077 0.0586 0.4333
Onchocerca volvulus 0.0141 0.1473 0.4902
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0115 0.112 0.8741
Leishmania major cathepsin L-like protease 0.0126 0.1273 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0066 0.0431 0.0646
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0077 0.0586 0.95
Brugia malayi intermediate filament protein 0.0141 0.1473 0.2208
Entamoeba histolytica hypothetical protein 0.0078 0.0606 1
Toxoplasma gondii LsmAD domain-containing protein 0.0079 0.0613 1
Trypanosoma cruzi cysteine peptidase, putative 0.0126 0.1273 1
Mycobacterium leprae conserved hypothetical protein 0.0039 0.006 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0066 0.0431 0.0431
Schistosoma mansoni ap endonuclease 0.0077 0.0586 0.0586
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0208 0.2416 0.362
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0248 0.2974 0.2974
Loa Loa (eye worm) hypothetical protein 0.0142 0.1497 0.2243
Schistosoma mansoni hypothetical protein 0.0066 0.0431 0.0431
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Brugia malayi beta-lactamase family protein 0.0039 0.006 0.009
Loa Loa (eye worm) transcription factor SMAD2 0.0513 0.6674 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.006 0.006
Brugia malayi Latrophilin receptor protein 2 0.0066 0.0431 0.0646
Loa Loa (eye worm) beta-lactamase 0.0039 0.006 0.009
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0126 0.1273 1
Schistosoma mansoni lamin 0.0141 0.1473 0.1473
Brugia malayi hypothetical protein 0.0079 0.0613 0.0919
Brugia malayi latrophilin 2 splice variant baaae 0.0142 0.1497 0.2243
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0075 0.0563 0.0843
Onchocerca volvulus 0.0141 0.1473 0.4902
Entamoeba histolytica hypothetical protein 0.0078 0.0606 1
Brugia malayi hypothetical protein 0.0051 0.0223 0.0334
Loa Loa (eye worm) hypothetical protein 0.0138 0.1438 0.2154
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0077 0.0586 0.0878
Brugia malayi beta-lactamase 0.0039 0.006 0.009
Trichomonas vaginalis set domain proteins, putative 0.0246 0.2944 0.9189
Echinococcus multilocularis GPCR, family 2 0.0066 0.0431 0.0431
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0077 0.0586 0.0586
Schistosoma mansoni thyroid hormone receptor 0.0278 0.3394 0.3394
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0066 0.0431 0.0431
Schistosoma mansoni cellular tumor antigen P53 0.0097 0.0871 0.0871
Loa Loa (eye worm) hypothetical protein 0.0039 0.006 0.009
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0068 0.0459 0.0459
Loa Loa (eye worm) hypothetical protein 0.0079 0.0613 0.0919
Schistosoma mansoni hypothetical protein 0.0248 0.2974 0.2974
Loa Loa (eye worm) hypothetical protein 0.0039 0.006 0.009
Trypanosoma cruzi cysteine peptidase, putative 0.0126 0.1273 1
Brugia malayi MH2 domain containing protein 0.0513 0.6674 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.0613 0.4562
Mycobacterium ulcerans glutaminase 0.0264 0.3198 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.0613 1
Schistosoma mansoni hypothetical protein 0.0066 0.0431 0.0431
Brugia malayi Pre-SET motif family protein 0.0216 0.2527 0.3786
Schistosoma mansoni ap endonuclease 0.0077 0.0586 0.0586
Brugia malayi hypothetical protein 0.0078 0.0606 0.0907
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.0613 1
Toxoplasma gondii exonuclease III APE 0.0077 0.0586 0.95
Brugia malayi exodeoxyribonuclease III family protein 0.0077 0.0586 0.0878
Loa Loa (eye worm) hypothetical protein 0.0039 0.006 0.009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.028 0.3418 0.3418
Echinococcus multilocularis tumor protein p63 0.0665 0.88 0.88
Trypanosoma cruzi cysteine peptidase, putative 0.0126 0.1273 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0251 0.3012 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0208 0.2416 0.362
Loa Loa (eye worm) hypothetical protein 0.0039 0.006 0.009
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0077 0.0586 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0077 0.0586 0.4333
Loa Loa (eye worm) latrophilin receptor protein 2 0.0066 0.0431 0.0646
Echinococcus granulosus lamin dm0 0.0141 0.1473 0.1473

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.2213 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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