Detailed information for compound 1168824

Basic information

Technical information
  • TDR Targets ID: 1168824
  • Name: 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methyl pyrrole-2-carbonyl]amino]-1-methylpyrrole-2-c arbonyl]amino]-N-[5-[3-(diaminomethylideneami no)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-me thylpyrrole-2-carboxamide
  • MW: 737.607 | Formula: C31H37BrN12O5
  • H donors: 7 H acceptors: 5 LogP: -0.52 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=NCCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)C(=C)Br)N
  • InChi: 1S/C31H37BrN12O5/c1-17(32)26(45)37-18-10-23(42(3)13-18)28(47)39-20-12-25(44(5)15-20)30(49)40-21-11-24(43(4)16-21)29(48)38-19-9-22(41(2)14-19)27(46)35-7-6-8-36-31(33)34/h9-16H,1,6-8H2,2-5H3,(H,35,46)(H,37,45)(H,38,48)(H,39,47)(H,40,49)(H4,33,34,36)
  • InChiKey: NHPZKEINPOKDLI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-N-[5-(3-guanidinopropylcarbamoyl)-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide
  • 4-[[[4-[[[4-[(2-bromo-1-oxoprop-2-enyl)amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]-1-methyl-2-pyrrolyl]-oxomethyl]amino]-N-[5-[(3-guanidinopropylamino)-oxomethyl]-1-methyl-3-pyrrolyl]-1-methyl-2-pyrrolecarboxamide
  • 4-[[4-[[4-[(2-bromoacryloyl)amino]-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]-N-[5-(3-guanidinopropylcarbamoyl)-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide
  • 4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methyl-pyrrol-2-yl]carbonylamino]-1-methyl-pyrrol-2-yl]carbonylamino]-N-[5-[3-(diaminomethylideneamino)propylcarbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide

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
Echinococcus granulosus GPCR family 2 0.0031 0.0158 0.0363
Schistosoma mansoni kinase 0.0053 0.0405 0.1076
Giardia lamblia Kinase, PLK 0.0104 0.0989 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0104 0.0989 0.409
Entamoeba histolytica serine/threonine protein kinase, putative 0.0104 0.0989 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0572 0.2365
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0158 0.0158
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0177 0.0469
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.0929 0.384
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.0989 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0104 0.0989 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0929 0.384
Plasmodium vivax SET domain protein, putative 0.0033 0.0177 0.4495
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Echinococcus multilocularis GPCR, family 2 0.0031 0.0158 0.0158
Schistosoma mansoni kinesin eg-5 0.0052 0.0393 0.1044
Brugia malayi Kinesin motor domain containing protein 0.0052 0.0393 0.1625
Echinococcus multilocularis kinesin family 1 0.0399 0.4357 0.4357
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0158 0.0653
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0104 0.0989 0.227
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0177 0.0177
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0177 0.0469
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.0989 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.0989 0.2509
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0158 0.0363
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0177 0.0469
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0158 0.0653
Schistosoma mansoni hypothetical protein 0.0031 0.0158 0.042
Schistosoma mansoni hypothetical protein 0.0031 0.0158 0.042
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.0989 0.2509
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0158 0.0158
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.2419 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0177 0.0177
Loa Loa (eye worm) hypothetical protein 0.0031 0.0158 0.0653
Schistosoma mansoni hypothetical protein 0.0067 0.0572 0.1519
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0163 0.0374
Brugia malayi Pre-SET motif family protein 0.0229 0.2419 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0104 0.0989 0.0989
Brugia malayi Pre-SET motif family protein 0.0033 0.0177 0.0731
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.0989 0.2509
Onchocerca volvulus Serine\/threonine kinase homolog 0.0104 0.0989 0.3121
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.0989 0.2627
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.0929 0.384
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0177 0.0406
Plasmodium vivax kinesin-5 0.0052 0.0393 1
Trypanosoma brucei polo-like protein kinase 0.0104 0.0989 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0177 0.4495
Loa Loa (eye worm) kinesin-like protein KLP2 0.0052 0.0393 0.1625
Brugia malayi serine/threonine-protein kinase plk-2 0.0104 0.0989 0.409
Schistosoma mansoni hypothetical protein 0.0347 0.3765 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0572 0.2365
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0158 0.0363
Schistosoma mansoni hypothetical protein 0.0031 0.0158 0.042
Plasmodium falciparum kinesin-5 0.0052 0.0393 1
Toxoplasma gondii kinesin motor domain-containing protein 0.0052 0.0393 1
Trichomonas vaginalis set domain proteins, putative 0.0261 0.278 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0177 0.0731
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.0929 0.384
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.0989 0.2509
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.0989 0.2509
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.0989 0.2509
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0177 0.0469
Schistosoma mansoni hypothetical protein 0.0031 0.0158 0.042
Onchocerca volvulus 0.0261 0.278 1
Echinococcus granulosus kinesin family 1 0.0399 0.4357 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0158 0.0653
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.0989 0.2509

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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