Detailed information for compound 731297

Basic information

Technical information
  • TDR Targets ID: 731297
  • Name: ethyl 2-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl )acetyl]amino]-4,5,6,7-tetrahydro-1-benzothio phene-3-carboxylate
  • MW: 406.456 | Formula: C18H22N4O5S
  • H donors: 1 H acceptors: 5 LogP: 3.88 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(NC(=O)Cn2nc(c(c2C)[N+](=O)[O-])C)sc2c1CCCC2
  • InChi: 1S/C18H22N4O5S/c1-4-27-18(24)15-12-7-5-6-8-13(12)28-17(15)19-14(23)9-21-11(3)16(22(25)26)10(2)20-21/h4-9H2,1-3H3,(H,19,23)
  • InChiKey: UHRQWJQQSBTKKP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 2-[[2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate
  • 2-[[2-(3,5-dimethyl-4-nitro-1-pyrazolyl)-1-oxoethyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
  • 2-[[2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)acetyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester
  • ethyl 2-[2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)ethanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
  • IVK/1328180
  • CBKinase1_011536
  • CBKinase1_023936
  • ZINC01068457

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
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0152 0.6189 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.2315 0.2315
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0109 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.2315 0.2231
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0152 0.6189 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.2 0.313
Brugia malayi TAR-binding protein 0.0068 0.2315 0.2231
Brugia malayi hypothetical protein 0.0035 0.077 0.0668
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.3418 0.5456
Echinococcus granulosus peptidase Clp S14 family 0.0099 0.3767 0.6029
Loa Loa (eye worm) hypothetical protein 0.0152 0.6189 0.6189
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0099 0.3767 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0152 0.6189 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0052 0.1582 0.2422
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.2 0.313
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2315 0.3648
Entamoeba histolytica hypothetical protein 0.0035 0.077 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0152 0.6189 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0109 0.0029
Brugia malayi Bromodomain containing protein 0.0039 0.0982 0.0882
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0109 0.0109
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.1877 0.2929
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0152 0.6189 1
Schistosoma mansoni ap endonuclease 0.002 0.0109 0.0029
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.1877 0.4833
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.3418 0.5456
Schistosoma mansoni hypothetical protein 0.0021 0.0141 0.0082
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0099 0.3767 1
Entamoeba histolytica hypothetical protein 0.0035 0.077 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0099 0.3767 0.6029
Brugia malayi Bromodomain containing protein 0.0077 0.2727 0.2647
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0141 0.0141
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.1877 0.2908
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.077 0.1113
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0152 0.6189 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0869 0.1276
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0232 0.0231
Schistosoma mansoni hypothetical protein 0.0035 0.077 0.1113
Loa Loa (eye worm) hypothetical protein 0.0042 0.1097 0.1097
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1877 0.2929
Loa Loa (eye worm) MH2 domain-containing protein 0.0234 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0152 0.6189 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1877 0.2908
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0052 0.1582 0.2422
Entamoeba histolytica hypothetical protein 0.0035 0.077 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0232 0.0231
Brugia malayi RNA binding protein 0.0068 0.2315 0.2231
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.1877 0.2929
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0099 0.3767 0.4744
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0052 0.1582 0.2422
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1877 0.2908
Loa Loa (eye worm) hypothetical protein 0.0073 0.2524 0.2524
Echinococcus multilocularis tar DNA binding protein 0.0068 0.2315 0.3648
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0152 0.6189 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.3418 0.3418
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.077 0.1113
Echinococcus granulosus tar DNA binding protein 0.0068 0.2315 0.3648
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0109 0.5
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.002 0.0109 0.5
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0109 0.0029
Schistosoma mansoni ap endonuclease 0.002 0.0109 0.0029
Loa Loa (eye worm) RNA binding protein 0.0068 0.2315 0.2315
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2315 0.3648
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.3418 0.5456
Entamoeba histolytica hypothetical protein 0.0035 0.077 1
Loa Loa (eye worm) transcription factor SMAD2 0.0234 1 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0152 0.6189 0.5
Loa Loa (eye worm) TAR-binding protein 0.0068 0.2315 0.2315
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.1877 1
Brugia malayi Probable ClpP-like protease 0.0152 0.6189 0.6147
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.3418 0.3346
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.3418 0.5456
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0869 0.1276
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2315 0.3648
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0152 0.6189 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0152 0.6189 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2315 0.3648
Schistosoma mansoni bromodomain containing protein 0.0065 0.217 0.3409
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.1877 0.2908
Brugia malayi PHD-finger family protein 0.0026 0.0345 0.0239
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0152 0.6189 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.3418 0.5456
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.1877 0.2929
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.002 0.0109 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0152 0.6189 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0232 0.0231
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.3418 0.5456
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.002 0.0109 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0985 0.0985
Loa Loa (eye worm) hypothetical protein 0.0044 0.1188 0.1188
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.077 0.1113
Toxoplasma gondii hypothetical protein 0.0052 0.1582 0.2422
Schistosoma mansoni tar DNA-binding protein 0.0068 0.2315 0.3648
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.3418 0.5456
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0109 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0152 0.6189 1

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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