Detailed information for compound 1125974

Basic information

Technical information
  • TDR Targets ID: 1125974
  • Name: 1H-Pyrrole-2-carboxamide, N-(3-amino-3-iminop ropyl)-1-methyl-4-nitro-
  • MW: 239.231 | Formula: C9H13N5O3
  • H donors: 2 H acceptors: 3 LogP: -0.96 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(n(c1)C)C(=O)NCCC(=N)N
  • InChi: 1S/C9H13N5O3/c1-13-5-6(14(16)17)4-7(13)9(15)12-3-2-8(10)11/h4-5H,2-3H2,1H3,(H3,10,11)(H,12,15)
  • InChiKey: KIQYRLXDGHDTDK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(3-amino-3-iminopropyl)-1-methyl-4-nitropyrrole-2-carboxamide
  • N-(3-amino-3-imino-propyl)-1-methyl-4-nitro-pyrrole-2-carboxamide
  • N-(3-amino-3-iminopropyl)-1-methyl-4-nitro-2-pyrrolecarboxamide
  • Pyrrole-2-carboxamide, N-(2-amidinoethyl)-1-methyl-4-nitro-

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 0.0025 0.0388 0.1112
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Trichomonas vaginalis heat shock protein, putative 0.0025 0.0405 0.655
Echinococcus multilocularis heat shock protein 90 0.0032 0.0585 0.0585
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0163 0.0468
Plasmodium falciparum endoplasmin, putative 0.002 0.0243 0.345
Trichomonas vaginalis heat shock protein, putative 0.0025 0.0405 0.655
Schistosoma mansoni hypothetical protein 0.0042 0.0854 0.0854
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.3491 1
Entamoeba histolytica heat shock protein 90, putative 0.0032 0.0585 0.6608
Trypanosoma cruzi heat shock protein 85, putative 0.0032 0.0585 1
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.1647 0.1647
Brugia malayi MH2 domain containing protein 0.0137 0.3491 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0042 0.0854 0.0854
Loa Loa (eye worm) heat shock protein 90 0.0032 0.0585 0.1677
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.3403 0.9749
Echinococcus multilocularis musashi 0.0031 0.0565 0.0565
Onchocerca volvulus Heat shock protein 75 kDa, mitochondrial homolog 0.0013 0.0063 0.1111
Trypanosoma brucei heat shock protein 90, putative 0.0032 0.0585 1
Loa Loa (eye worm) RNA binding protein 0.0134 0.3403 0.9749
Schistosoma mansoni heat shock protein 0.0013 0.0063 0.0063
Loa Loa (eye worm) hypothetical protein 0.0015 0.0101 0.0291
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3403 0.3403
Brugia malayi intermediate filament protein 0.0031 0.0565 0.1618
Schistosoma mansoni endoplasmin 0.0032 0.0585 0.0585
Onchocerca volvulus 0.0031 0.0565 1
Plasmodium vivax endoplasmin, putative 0.0032 0.0585 1
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.0025 0.0405 0.1498
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0013 0.0063 0.0063
Schistosoma mansoni transcription factor LCR-F1 0.0042 0.0854 0.0854
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0214 0.2899
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.0025 0.0405 0.216
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0214 0.5
Trypanosoma cruzi heat shock protein 85, putative 0.0032 0.0585 1
Trypanosoma cruzi heat shock protein 85, putative 0.0032 0.0585 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0565 0.1618
Trichomonas vaginalis heat shock protein, putative 0.0032 0.0585 1
Schistosoma mansoni heat shock protein 0.0032 0.0585 0.0585
Trypanosoma brucei heat shock protein, putative 0.0032 0.0585 1
Trypanosoma brucei heat shock protein, putative 0.0032 0.0585 1
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Echinococcus multilocularis heat shock protein 0.0032 0.0585 0.0585
Echinococcus multilocularis tar DNA binding protein 0.0134 0.3403 0.3403
Loa Loa (eye worm) hypothetical protein 0.0025 0.0388 0.1112
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0015 0.0117 0.0117
Mycobacterium ulcerans heat shock protein 90 0.0025 0.0405 0.1332
Echinococcus multilocularis lamin 0.0031 0.0565 0.0565
Brugia malayi TAR-binding protein 0.0134 0.3403 0.9749
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3403 0.3403
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0388 0.1214
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.1647 0.1647
Schistosoma mansoni hypothetical protein 0.0372 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.1647 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0163 0.0468
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0388 0.1214
Schistosoma mansoni endoplasmin 0.0032 0.0585 0.0585
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0388 0.1383
Brugia malayi Endoplasmin precursor 0.0032 0.0585 0.1677
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Loa Loa (eye worm) hypothetical protein 0.0019 0.0214 0.0614
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3403 0.3403
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0214 0.2899
Loa Loa (eye worm) TAR-binding protein 0.0134 0.3403 0.9749
Loa Loa (eye worm) hypothetical protein 0.0019 0.0214 0.0614
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0388 0.1112
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.1647 1
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.1647 0.1647
Echinococcus granulosus intermediate filament protein 0.0031 0.0565 0.0565
Trypanosoma cruzi heat shock protein 90, putative 0.0025 0.0405 0.655
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Schistosoma mansoni lamin 0.0031 0.0565 0.0565
Trypanosoma brucei heat shock protein 90, putative 0.0032 0.0585 1
Trichomonas vaginalis heat shock protein, putative 0.0025 0.0405 0.655
Treponema pallidum heat shock protein 90 0.0025 0.0405 0.5
Trypanosoma brucei heat shock protein, putative 0.0032 0.0585 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0101 0.0291
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Toxoplasma gondii heat shock protein 90, putative 0.0032 0.0585 0.3299
Echinococcus granulosus lamin 0.0031 0.0565 0.0565
Trypanosoma brucei heat shock protein, putative 0.0032 0.0585 1
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.3491 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0388 0.1214
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0388 0.2055
Schistosoma mansoni hypothetical protein 0.0372 1 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.1647 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0025 0.0405 0.5
Trypanosoma cruzi heat shock protein 90, putative 0.0019 0.0223 0.3058
Entamoeba histolytica hypothetical protein 0.0042 0.0854 1
Trypanosoma brucei heat shock protein, putative 0.0032 0.0585 1
Echinococcus granulosus endoplasmin 0.0025 0.0405 0.0405
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Echinococcus granulosus lamin dm0 0.0031 0.0565 0.0565
Entamoeba histolytica hypothetical protein 0.0042 0.0854 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0117 0.0336
Loa Loa (eye worm) hypothetical protein 0.0025 0.0388 0.1112
Brugia malayi RNA binding protein 0.0134 0.3403 0.9749
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0025 0.0405 0.0405
Entamoeba histolytica hypothetical protein 0.0042 0.0854 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0565 0.1618
Onchocerca volvulus 0.0025 0.0388 0.6875
Echinococcus multilocularis heat shock protein 90 0.0025 0.0405 0.0405
Schistosoma mansoni lamin 0.0031 0.0565 0.0565
Plasmodium falciparum heat shock protein 90 0.0032 0.0585 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0214 0.0614
Echinococcus multilocularis geminin 0.0372 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.3403 0.9749
Trypanosoma brucei Heat shock protein 83, putative 0.0032 0.0585 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.1647 1
Trypanosoma brucei heat shock protein, putative 0.0032 0.0585 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0214 0.0614
Loa Loa (eye worm) heat shock protein 75 0.0013 0.0063 0.018
Onchocerca volvulus 0.0031 0.0565 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0388 0.4116
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0388 0.1214
Entamoeba histolytica heat shock protein 90, putative 0.0032 0.0585 0.6608
Trypanosoma cruzi heat shock protein 85, putative 0.0025 0.0405 0.655
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0388 0.1112
Echinococcus multilocularis endoplasmin 0.0025 0.0405 0.0405
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Brugia malayi hypothetical protein 0.0042 0.0854 0.2446
Trichomonas vaginalis heat shock protein, putative 0.002 0.0243 0.345
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.1647 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3403 0.3403
Brugia malayi heat shock protein 90 0.0032 0.0585 0.1677
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0214 0.0192
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3403 0.3403
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0025 0.0405 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0388 0.1383
Trichomonas vaginalis endoplasmin, putative 0.002 0.0243 0.345
Loa Loa (eye worm) endoplasmin 0.0032 0.0585 0.1677
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Schistosoma mansoni heat shock protein 0.0032 0.0585 0.0585
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0388 0.1214
Echinococcus granulosus heat shock protein 90 0.0032 0.0585 0.0585
Loa Loa (eye worm) hypothetical protein 0.0031 0.0549 0.1573
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0013 0.0063 0.0063
Echinococcus granulosus heat shock protein 90 0.0025 0.0405 0.0405
Echinococcus granulosus heat shock protein 0.0032 0.0585 0.0585
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0388 0.2055
Entamoeba histolytica hypothetical protein 0.0042 0.0854 1
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0565 0.1618
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0388 0.1112
Echinococcus multilocularis lamin dm0 0.0031 0.0565 0.0565
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.1647 0.1647
Trypanosoma cruzi Heat shock protein 83, putative 0.0032 0.0585 1
Echinococcus granulosus tar DNA binding protein 0.0134 0.3403 0.3403
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0388 0.2055
Trypanosoma brucei heat shock protein, putative 0.0032 0.0585 1
Schistosoma mansoni intermediate filament proteins 0.0031 0.0565 0.0565
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Plasmodium vivax heat shock protein 86, putative 0.0032 0.0585 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0388 0.4116
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0388 0.1214
Trypanosoma brucei heat shock protein, putative 0.0032 0.0585 1
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0565 0.1618
Leishmania major heat shock protein 83-1 0.0032 0.0585 0.3299
Toxoplasma gondii heat shock protein HSP90 0.0032 0.0585 0.3299
Loa Loa (eye worm) hypothetical protein 0.0019 0.0214 0.0614
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0388 0.1214
Mycobacterium ulcerans hypothetical protein 0.0025 0.0388 0.1214
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0042 0.0854 0.0854
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.1647 1
Brugia malayi Hsp90 protein 0.0013 0.0063 0.018
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0015 0.0117 0.0117
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0388 0.4116
Giardia lamblia Heat shock protein HSP 90-alpha 0.0032 0.0585 1
Trypanosoma cruzi heat shock protein 90, putative 0.0032 0.0585 1

Activities

Activity type Activity value Assay description Source Reference
CD50 (functional) > 50 ug ml-1 Dose required to inhibit Murine leukemia (L1210) cell proliferation by 50% ChEMBL. 2540332
CD50 (functional) > 50 ug ml-1 Dose required to inhibit Human B-Lymphoblast(Raji) cell proliferation by 50% ChEMBL. 2540332
MCC (functional) > 400 ug ml-1 Minimum cytotoxic concentration required to cause a microscopically detectable alteration of normal cell morphology and show antiviral activity in HeLa cells ChEMBL. 2540332
MIC (functional) > 400 ug ml-1 Minimum inhibitory concentration required to reduce vesicular stomatitis virus induced cytopathogenicity by 50% in HeLa cells ChEMBL. 2540332
MIC (functional) > 400 ug ml-1 Minimum inhibitory concentration required to reduce polio virus -1 induced cytopathogenicity by 50% in HeLa cells ChEMBL. 2540332
MIC (functional) > 400 ug ml-1 Minimum inhibitory concentration required to reduce Coxsackie virus B4 induced cytopathogenicity by 50% in HeLa cells ChEMBL. 2540332

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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