Detailed information for compound 836137

Basic information

Technical information
  • TDR Targets ID: 836137
  • Name: 4-(4-butoxyphenyl)-1-(2,2-dimethyloxan-4-yl)- 4,8-dihydro-2H-pyrazolo[5,4-e][1,4]thiazepine -3,7-dione
  • MW: 445.575 | Formula: C23H31N3O4S
  • H donors: 2 H acceptors: 3 LogP: 3.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCOc1ccc(cc1)C1SCC(=O)Nc2c1c(O)nn2C1CCOC(C1)(C)C
  • InChi: 1S/C23H31N3O4S/c1-4-5-11-29-17-8-6-15(7-9-17)20-19-21(24-18(27)14-31-20)26(25-22(19)28)16-10-12-30-23(2,3)13-16/h6-9,16,20H,4-5,10-14H2,1-3H3,(H,24,27)(H,25,28)
  • InChiKey: DCUTXYJFDIFGER-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-butoxyphenyl)-1-(2,2-dimethyltetrahydropyran-4-yl)-4,8-dihydro-2H-pyrazolo[5,4-e][1,4]thiazepine-3,7-dione
  • 4-(4-butoxyphenyl)-1-(2,2-dimethyl-4-tetrahydropyranyl)-4,8-dihydro-2H-pyrazolo[5,4-e][1,4]thiazepine-3,7-dione
  • 4-(4-butoxyphenyl)-1-(2,2-dimethyltetrahydropyran-4-yl)-4,8-dihydro-2H-pyrazolo[5,4-e][1,4]thiazepine-3,7-quinone
  • STOCK3S-35543

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
Trypanosoma brucei metacaspase MCA2 0.0043 0.1284 0.4708
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1284 0.1022
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0043 0.1284 0.4545
Plasmodium falciparum metacaspase 1 0.0043 0.1284 1
Brugia malayi hypothetical protein 0.004 0.1064 0.1437
Leishmania major DNA polymerase eta, putative 0.0033 0.0528 0.1064
Echinococcus granulosus apoptotic protease activating factor 1 0.004 0.1064 0.1628
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.004 0.1064 0.0796
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1284 0.1022
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.1284 0.1022
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.1284 0.1022
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.2475 0.9835
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.1284 0.1022
Echinococcus multilocularis caspase 3 0.0071 0.3342 0.5112
Trypanosoma brucei Metacaspase-4 0.0043 0.1284 0.4708
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.2449 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1064 0.0796
Echinococcus multilocularis caspase 8 0.0043 0.1284 0.1964
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.2449 1
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.006 0.2511 0.5315
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.2475 0.3785
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0046 0.1533 0.5231
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1064 0.0796
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2475 0.3495
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2475 0.4122
Trichomonas vaginalis conserved hypothetical protein 0.012 0.7024 0.6934
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1284 0.1022
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.1284 0.1022
Trypanosoma brucei DNA polymerase IV, putative 0.0052 0.1972 0.7835
Echinococcus granulosus caspase 0.0114 0.6537 1
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1284 0.1022
Loa Loa (eye worm) hypothetical protein 0.004 0.1064 0.1437
Entamoeba histolytica modulator of drug activity B homolog, putative 0.004 0.1064 0.5338
Echinococcus granulosus caspase 2 0.0083 0.426 0.6516
Trypanosoma cruzi metacaspase, putative 0.0043 0.1284 0.3935
Giardia lamblia NADPH oxidoreductase, putative 0.016 1 1
Echinococcus granulosus dna polymerase eta 0.0033 0.0528 0.0808
Trypanosoma cruzi metacaspase, putative 0.0043 0.1284 0.3935
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0043 0.1284 0.4545
Giardia lamblia NADPH oxidoreductase, putative 0.016 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.2449 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1064 0.0796
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.006 0.2511 1
Echinococcus granulosus protein arginine N methyltransferase 8 0.003 0.0292 0.0446
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.2449 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0039 0.1005 0.3211
Onchocerca volvulus Cell death protein 3 homolog 0.0083 0.426 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0766 0.2358
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.2449 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1064 0.0796
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.1284 0.1022
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.2449 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0033 0.0528 0.0378
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.2449 1
Schistosoma mansoni caspase-7 (C14 family) 0.0114 0.6537 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.1284 0.1022
Schistosoma mansoni hypothetical protein 0.004 0.1064 0.1237
Echinococcus multilocularis dna polymerase eta 0.0033 0.0528 0.0808
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2475 0.4122
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0033 0.0528 0.0808
Trypanosoma cruzi metacaspase 5, putative 0.0043 0.1284 0.3935
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0046 0.1533 0.5839
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.006 0.2511 0.3554
Trypanosoma brucei DNA polymerase IV, putative 0.0059 0.2449 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0114 0.6537 1
Echinococcus granulosus protein arginine methyltransferase 0.003 0.0292 0.0446
Echinococcus multilocularis apoptotic protease activating factor 1 0.004 0.1064 0.1628
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.2511 0.3842
Trypanosoma brucei metacaspase 5, putative 0.0043 0.1284 0.4708
Brugia malayi hypothetical protein 0.0046 0.1533 0.2693
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1064 0.0796
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.1284 0.1022
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.016 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.004 0.1064 0.0796
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.2449 1
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1284 0.1022
Schistosoma mansoni caspase-3 (C14 family) 0.0114 0.6537 1
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Loa Loa (eye worm) hypothetical protein 0.0046 0.1533 0.2693
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1064 0.0796
Trypanosoma cruzi metacaspase, putative 0.0043 0.1284 0.3935
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0059 0.2449 0.2222
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.2449 1
Schistosoma mansoni DNA polymerase eta 0.0033 0.0528 0.0378
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0043 0.1284 0.4545
Echinococcus multilocularis caspase 0.0114 0.6537 1
Echinococcus multilocularis caspase 2 0.0083 0.426 0.6516
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0039 0.1005 0.2403
Echinococcus granulosus caspase 8 0.0043 0.1284 0.1964
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1064 0.0796
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1064 0.0796
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.016 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.2475 0.4122
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.2449 1
Trichomonas vaginalis conserved hypothetical protein 0.004 0.1064 0.0796
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.2475 0.3785
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.2511 0.3842
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.1953 0.3819
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.2475 0.9815
Trypanosoma brucei metacaspase 0.0043 0.1284 0.4708
Trypanosoma brucei DNA polymerase kappa, putative 0.0059 0.2449 1
Leishmania major metacaspase, putative 0.0043 0.1284 0.447
Trypanosoma cruzi metacaspase 5, putative 0.0043 0.1284 0.3935
Schistosoma mansoni caspase-7 (C14 family) 0.0083 0.426 0.6354
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.1284 0.1022
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0046 0.1533 1
Brugia malayi Cell death protein 3 precursor 0.0083 0.426 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0059 0.2449 0.2222
Trypanosoma brucei DNA polymerase eta, putative 0.0033 0.0528 0.1275
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0043 0.1284 0.2025
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Plasmodium vivax metacaspase 1, putative 0.0043 0.1284 1
Echinococcus multilocularis protein arginine methyltransferase 0.003 0.0292 0.0446
Trichomonas vaginalis FMN-dependent NADH-azoreductase, putative 0.004 0.1064 0.0796
Trypanosoma brucei DNA polymerase kappa, putative 0.0036 0.0766 0.2358
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0046 0.1533 0.5231
Echinococcus multilocularis protein arginine N methyltransferase 8 0.003 0.0292 0.0446
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.2475 0.3495
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.2511 1
Trypanosoma brucei unspecified product 0.0052 0.1972 0.7835
Trypanosoma brucei metacaspase MCA3 0.0043 0.1284 0.4708
Trypanosoma cruzi metacaspase, putative 0.0043 0.1284 0.3935
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.2449 1
Echinococcus granulosus dna polymerase kappa 0.0059 0.2449 0.3746
Entamoeba histolytica hypothetical protein 0.004 0.1064 0.5338
Plasmodium falciparum metacaspase-like protein 0.0043 0.1284 1
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Leishmania major DNA polymerase kappa, putative 0.0039 0.1005 0.3211
Trypanosoma cruzi DNA polymerase kappa, putative 0.0059 0.2449 1
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.016 1 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0043 0.1284 0.1588
Loa Loa (eye worm) hypothetical protein 0.0036 0.0766 0.0639
Loa Loa (eye worm) hypothetical protein 0.0043 0.1284 0.2025
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.2475 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0043 0.1284 0.1022
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.006 0.2511 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.2511 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1284 1
Echinococcus multilocularis dna polymerase kappa 0.0059 0.2449 0.3746
Brugia malayi polk-prov protein 0.0036 0.0766 0.0639
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0059 0.2449 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.426 1
Entamoeba histolytica hypothetical protein 0.0046 0.1533 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0114 0.6537 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0033 0.0528 0.0808
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.1284 0.1022
Trypanosoma brucei DNA polymerase kappa, putative 0.0039 0.1005 0.3439
Echinococcus granulosus caspase 3 0.0071 0.3342 0.5112
Trichomonas vaginalis modulator of drug activity B, putative 0.004 0.1064 0.0796
Entamoeba histolytica iron-sulfur flavoprotein, putative 0.004 0.1064 0.5338
Trichomonas vaginalis conserved hypothetical protein 0.016 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0033 0.0528 0.0378

Activities

No activities found for this compound.

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.
 
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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