Detailed information for compound 286991

Basic information

Technical information
  • TDR Targets ID: 286991
  • Name: 2-N,5-N-bis[5-[(3-amino-3-iminopropyl)carbamo yl]-1-(cyclopropylmethyl)pyrrol-3-yl]pyrazine -2,5-dicarboxamide
  • MW: 630.701 | Formula: C30H38N12O4
  • H donors: 6 H acceptors: 6 LogP: -1.95 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=N)CCNC(=O)c1cc(cn1CC1CC1)NC(=O)c1cnc(cn1)C(=O)Nc1cn(c(c1)C(=O)NCCC(=N)N)CC1CC1
  • InChi: 1S/C30H38N12O4/c31-25(32)5-7-35-29(45)23-9-19(15-41(23)13-17-1-2-17)39-27(43)21-11-38-22(12-37-21)28(44)40-20-10-24(30(46)36-8-6-26(33)34)42(16-20)14-18-3-4-18/h9-12,15-18H,1-8,13-14H2,(H3,31,32)(H3,33,34)(H,35,45)(H,36,46)(H,39,43)(H,40,44)
  • InChiKey: YISNYVWZGZKWKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N'-bis[5-[(3-amino-3-imino-propyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]pyrazine-2,5-dicarboxamide
  • N,N'-bis[5-[(3-amino-3-iminopropyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]pyrazine-2,5-dicarboxamide
  • N,N'-bis[5-[[(3-amino-3-iminopropyl)amino]-oxomethyl]-1-(cyclopropylmethyl)-3-pyrrolyl]pyrazine-2,5-dicarboxamide
  • N2,N5-bis[5-[(3-amino-3-imino-propyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]pyrazine-2,5-dicarboxamide
  • N2,N5-bis[5-[[(3-amino-3-iminopropyl)amino]-oxomethyl]-1-(cyclopropylmethyl)-3-pyrrolyl]pyrazine-2,5-dicarboxamide
  • N2,N5-bis[5-[(3-azanyl-3-imino-propyl)carbamoyl]-1-(cyclopropylmethyl)pyrrol-3-yl]pyrazine-2,5-dicarboxamide

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
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0458 0.1676
Brugia malayi jmjC domain containing protein 0.0088 0.3619 0.3852
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0023 0.0458 0.0408
Plasmodium vivax SET domain protein, putative 0.0028 0.0657 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0023 0.0458 0.1676
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0055 0.2004 0.5437
Brugia malayi Pre-SET motif family protein 0.0028 0.0657 0.027
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0458 0.107
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0988 0.3616
Plasmodium falciparum phd finger protein, putative 0.0027 0.0625 0.5
Echinococcus multilocularis zinc finger protein 0.0018 0.0193 0.0322
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0023 0.0458 0.0408
Echinococcus multilocularis jumonji domain containing protein 0.0037 0.1141 0.2999
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0458 0.0029
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0027 0.0607 0.1492
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0458 0.0029
Echinococcus granulosus histone lysine methyltransferase setb 0.0043 0.1426 0.3806
Loa Loa (eye worm) PHD-finger family protein 0.0019 0.0241 0.0156
Loa Loa (eye worm) hypothetical protein 0.0023 0.0458 0.0408
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0023 0.0458 0.1676
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0023 0.0458 0.0408
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0023 0.0458 0.107
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0023 0.0458 0.0029
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0028 0.0657 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0023 0.0458 0.107
Brugia malayi Bromodomain containing protein 0.0035 0.1038 0.0731
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0458 0.0029
Brugia malayi nuclear receptor NHR-88 0.0023 0.0458 0.0029
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0023 0.0458 0.1676
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0023 0.0458 0.0029
Loa Loa (eye worm) hypothetical protein 0.0043 0.1426 0.1535
Schistosoma mansoni bromodomain containing protein 0.0058 0.2165 0.7923
Loa Loa (eye worm) PHD-finger family protein 0.0027 0.0625 0.0603
Loa Loa (eye worm) hypothetical protein 0.0039 0.1234 0.1312
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.1352 0.3597
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0055 0.2004 0.5437
Schistosoma mansoni RAR-like nuclear receptor 0.0023 0.0458 0.1676
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0033 0.0931 0.2407
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0042 0.1352 0.1111
Trypanosoma cruzi ISWI complex protein 0.0014 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0023 0.0458 0.107
Brugia malayi Pre-SET motif family protein 0.0192 0.8702 1
Brugia malayi PHD-finger family protein 0.0027 0.0625 0.0232
Loa Loa (eye worm) hypothetical protein 0.0023 0.0458 0.0408
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0023 0.0458 0.1676
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0023 0.0458 0.0029
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0023 0.0458 0.107
Trypanosoma cruzi ISWI complex protein 0.0014 0 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0241 0.0881
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.1352 0.4948
Trichomonas vaginalis set domain proteins, putative 0.0218 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0458 0.0408
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0458 0.0029
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0023 0.0458 0.107
Echinococcus granulosus FTZ F1 alpha 0.0023 0.0458 0.107
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0192 0.8702 1
Schistosoma mansoni hypothetical protein 0.0027 0.0625 0.2288
Schistosoma mansoni zinc finger protein 0.0018 0.0193 0.0706
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0023 0.0458 0.107
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0027 0.0625 0.2288
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0023 0.0458 0.107
Loa Loa (eye worm) hypothetical protein 0.0023 0.0458 0.0408
Loa Loa (eye worm) hypothetical protein 0.0065 0.2501 0.2786
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0043 0.1426 0.5219
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0988 0.2568
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0023 0.0458 0.107
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.1352 0.3597
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0023 0.0458 0.1676
Echinococcus granulosus PHD finger protein rhinoceros 0.0027 0.0625 0.1543
Leishmania major hypothetical protein, conserved 0.0014 0 0.5
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0458 0.1676
Brugia malayi ecdysteroid receptor 0.0023 0.0458 0.0029
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.0458 0.1676
Brugia malayi Steroid receptor seven-up type 2 0.0023 0.0458 0.0029
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.1352 0.3597
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0458 0.0029
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0458 0.107
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0028 0.0657 0.1632
Echinococcus multilocularis lysine specific demethylase 5A 0.0033 0.0902 0.2325
Loa Loa (eye worm) hypothetical protein 0.0023 0.0458 0.0408
Loa Loa (eye worm) hypothetical protein 0.0023 0.0458 0.0408
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0021 0.0327 0.07
Onchocerca volvulus Alhambra homolog 0.0027 0.0625 0.0175
Loa Loa (eye worm) steroid hormone receptor 0.0023 0.0458 0.0408
Echinococcus multilocularis PHD finger protein rhinoceros 0.0027 0.0625 0.1543
Schistosoma mansoni retinoic acid receptor RXR 0.0023 0.0458 0.1676
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.1352 0.4948
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0079 0.029
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0458 0.1676
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0028 0.0657 0.2403
Loa Loa (eye worm) hypothetical protein 0.0046 0.1565 0.1697
Brugia malayi Bromodomain containing protein 0.0069 0.2694 0.2734
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0088 0.3619 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0023 0.0458 0.0408
Brugia malayi steroid hormone receptor 0.0023 0.0458 0.0029
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0023 0.0458 0.0408
Echinococcus granulosus jumonji domain containing protein 0.0037 0.1141 0.2999
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.1352 0.4948
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0023 0.0458 0.0029
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0988 0.1026
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0023 0.0458 0.0029
Giardia lamblia PHD finger protein 15 0.0027 0.0625 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0023 0.0458 0.0408
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0458 0.0029
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0021 0.0327 0.1196
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0988 0.3616
Loa Loa (eye worm) jmjC domain-containing protein 0.0055 0.2026 0.2233
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0023 0.0458 0.0408
Brugia malayi Bromodomain containing protein 0.0029 0.0732 0.0361
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0028 0.0657 0.2403
Echinococcus granulosus zinc finger protein 0.0018 0.0193 0.0322
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0023 0.0458 0.107
Loa Loa (eye worm) hypothetical protein 0.0027 0.0625 0.0603
Brugia malayi nuclear hormone receptor 0.0023 0.0458 0.0029
Schistosoma mansoni steroid hormone receptor ad4bp 0.0023 0.0458 0.1676
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0043 0.1426 0.3806
Echinococcus granulosus ecdysone induced protein 78C 0.0023 0.0458 0.107
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0043 0.1426 0.5219
Loa Loa (eye worm) hypothetical protein 0.0035 0.1041 0.1087
Onchocerca volvulus 0.0028 0.0657 0.0208
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0033 0.0931 0.2407
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0023 0.0458 0.0029
Echinococcus multilocularis ecdysone induced protein 78C 0.0023 0.0458 0.107
Schistosoma mansoni jumonji domain containing protein 0.007 0.2733 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1148 0.1211
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0458 0.0029
Loa Loa (eye worm) hypothetical protein 0.0023 0.0458 0.0408
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.1352 0.3597
Loa Loa (eye worm) hypothetical protein 0.0023 0.0458 0.0408
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0458 0.107
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 0.1352 0.1449
Trypanosoma brucei ISWI complex protein 0.0014 0 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0088 0.3619 1
Echinococcus multilocularis FTZ F1 alpha 0.0023 0.0458 0.107
Echinococcus granulosus fetal alzheimer antigen falz 0.0021 0.0327 0.07
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0023 0.0458 0.107
Schistosoma mansoni methyl-cpg binding protein mbd 0.0016 0.0079 0.029
Brugia malayi photoreceptor-specific nuclear receptor 0.0023 0.0458 0.0029
Schistosoma mansoni coup transcription factor 0.0023 0.0458 0.1676
Echinococcus granulosus peregrin 0.0029 0.0732 0.1845
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0023 0.0458 0.0029
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0458 0.107
Brugia malayi jmjC domain containing protein 0.0034 0.0988 0.0671
Echinococcus multilocularis peregrin 0.0029 0.0732 0.1845

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (binding) = 23 degrees C DNA binding measured as Changes in the DNA melting temperature of an AT-rich dodecamer (CGATTATTAAGC) (GCTTAATAATCG) upon binding of an equimolar amount of compound ChEMBL. 11831893
MIC (functional) = 2.8 uM In vitro antimicrobial activity against Methicillin resistant Staphylococcus aureus ChEMBL. 11831893
MIC (functional) = 2.8 uM In vitro antimicrobial activity against Vancomycin resistant enterococcus strain BM4147 ChEMBL. 11831893
MIC (functional) = 5.7 uM In vitro antimicrobial activity against Vancomycin resistant enterococcus strain UCD-3 ChEMBL. 11831893
NCC (ADMET) = 90 % Toxicity assessed in human T-cells using a colorimetric cell proliferation assay. ChEMBL. 11831893

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

1 literature reference was collected for this gene.

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