Detailed information for compound 982281

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.579 | Formula: C27H29N9
  • H donors: 5 H acceptors: 3 LogP: 3.99 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cccc(c1)Nc1nc(NC(c2cccc(c2)N)C)nc2c1ncn2CCc1ccc(cc1)N
  • InChi: 1S/C27H29N9/c1-17(19-4-2-5-21(29)14-19)32-27-34-25(33-23-7-3-6-22(30)15-23)24-26(35-27)36(16-31-24)13-12-18-8-10-20(28)11-9-18/h2-11,14-17H,12-13,28-30H2,1H3,(H2,32,33,34,35)
  • InChiKey: JYJBNZCNQNHHKL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 carbonic anhydrase II 0.3255 1 1
Onchocerca volvulus 0.0228 0.0608 0.8424
Leishmania major carbonic anhydrase-like protein 0.3255 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3255 1 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0078 0.0144 1
Leishmania major hypothetical protein, conserved 0.0045 0.004 0.0016
Trypanosoma brucei carbonic anhydrase-like protein 0.3255 1 1
Trichomonas vaginalis conserved hypothetical protein 0.169 0.5146 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0024 0.0021
Chlamydia trachomatis sulfate transporter 0.0036 0.0013 0.5
Brugia malayi follicle stimulating hormone receptor 0.0258 0.0702 0.0699
Loa Loa (eye worm) beta-lactamase 0.004 0.0024 0.0021
Schistosoma mansoni carbonic anhydrase 0.1616 0.4914 0.4912
Schistosoma mansoni carbonic anhydrase 0.1185 0.3578 0.3575
Onchocerca volvulus 0.0264 0.0721 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1185 0.3578 0.3575
Loa Loa (eye worm) carbonic anhydrase 3 0.3255 1 1
Brugia malayi beta-lactamase 0.004 0.0024 0.0021
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0024 0.0022
Mycobacterium tuberculosis Probable serine acetyltransferase CysE (sat) 0.0078 0.0144 0.0368
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1185 0.3578 0.3575
Brugia malayi hypothetical protein 0.004 0.0024 0.002
Schistosoma mansoni hypothetical protein 0.0188 0.0484 0.048
Trichomonas vaginalis maltose O-acetyltransferase, putative 0.0075 0.0135 0.0215
Onchocerca volvulus 0.004 0.0024 0.0287
Echinococcus granulosus carbonic anhydrase 0.1185 0.3578 0.3578
Schistosoma mansoni carbonic anhydrase-related 0.1185 0.3578 0.3575
Toxoplasma gondii hypothetical protein 0.1185 0.3578 1
Mycobacterium ulcerans hypothetical protein 0.004 0.0024 0.0022
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3255 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0024 0.0011
Mycobacterium tuberculosis Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase) 0.0868 0.2595 0.7922
Mycobacterium ulcerans hypothetical protein 0.0045 0.004 0.0053
Leishmania major carbonic anhydrase family protein, putative 0.1616 0.4914 0.4901
Trypanosoma cruzi hypothetical protein, conserved 0.0045 0.004 0.0027
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0024 0.0021
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1185 0.3578 0.3575
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0258 0.0702 0.0699
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0024 0.0021
Schistosoma mansoni carbonic anhydrase-related 0.1185 0.3578 0.3575
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.3255 1 1
Entamoeba histolytica carbonic anhydrase, putative 0.1616 0.4914 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0024 0.0021
Toxoplasma gondii ABC1 family protein 0.004 0.0024 0.0058
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0024 0.0024
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0024 0.0021
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.1616 0.4914 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0255 0.0692 0.2059
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.3255 1 1
Plasmodium vivax hypothetical protein, conserved 0.004 0.0024 1
Loa Loa (eye worm) hypothetical protein 0.1185 0.3578 0.3575
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0024 0.0024
Brugia malayi Pre-SET motif family protein 0.0232 0.0621 0.0617
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0024 0.002
Echinococcus granulosus carbonic anhydrase 0.1185 0.3578 0.3578
Loa Loa (eye worm) hypothetical protein 0.004 0.0024 0.0021
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0263 0.0717 0.2136
Onchocerca volvulus Putative sulfate transporter 0.0228 0.0608 0.8424
Entamoeba histolytica bacterial transferase hexapeptide family protein 0.0045 0.004 0.0032
Toxoplasma gondii inorganic anion transporter, sulfate permease (SulP) family protein 0.0036 0.0013 0.0026
Brugia malayi Putative carbonic anhydrase 5 precursor 0.3255 1 1
Onchocerca volvulus 0.004 0.0024 0.0287
Mycobacterium ulcerans transferase 0.0075 0.0135 0.0237
Mycobacterium ulcerans carbonic anhydrase 0.169 0.5146 1
Entamoeba histolytica acetyltransferase, putative 0.0078 0.0144 0.0245
Echinococcus granulosus dynactin 5 p25 0.0078 0.0144 0.0144
Plasmodium falciparum carbonic anhydrase 0.1185 0.3578 1
Schistosoma mansoni hypothetical protein 0.004 0.0024 0.002
Echinococcus granulosus geminin 0.0188 0.0484 0.0484
Plasmodium vivax sulfate transporter, putative 0.0036 0.0013 0.4515
Wolbachia endosymbiont of Brugia malayi 2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase 0.0078 0.0144 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0024 0.0021
Mycobacterium leprae Probable transmembrane transport protein 0.0263 0.0717 0.1417
Mycobacterium leprae PROBABLE TRANSFERASE 0.0075 0.0135 0.0226
Echinococcus multilocularis carbonic anhydrase 0.1185 0.3578 0.3575
Echinococcus multilocularis carbonic anhydrase II 0.3255 1 1
Mycobacterium ulcerans carbonic anhydrase 0.1616 0.4914 0.9547
Trichomonas vaginalis set domain proteins, putative 0.0264 0.0721 0.1359
Echinococcus multilocularis geminin 0.0188 0.0484 0.048
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.1185 0.3578 0.3575
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.3255 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0024 0.0011
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0135 0.0215
Mycobacterium ulcerans lipase LipD 0.004 0.0024 0.0022
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.0621 0.0617
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.1185 0.3578 0.3575
Echinococcus multilocularis carbonic anhydrase 0.1185 0.3578 0.3575
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.1085 0.3269 1
Onchocerca volvulus 0.004 0.0024 0.0287
Loa Loa (eye worm) hypothetical protein 0.1185 0.3578 0.3575
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1185 0.3578 0.3575
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0024 0.002
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0004 0.0004
Echinococcus granulosus carbonic anhydrase 0.1185 0.3578 0.3578
Mycobacterium ulcerans beta-lactamase 0.004 0.0024 0.0022
Trypanosoma cruzi hypothetical protein, conserved 0.0045 0.004 0.0027
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.1011 0.3036 0.9284
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0024 0.0021
Trypanosoma brucei hypothetical protein, conserved 0.0045 0.004 0.0027
Schistosoma mansoni hypothetical protein 0.0188 0.0484 0.048
Loa Loa (eye worm) hypothetical protein 0.004 0.0024 0.0021
Onchocerca volvulus 0.0075 0.0135 0.1825
Mycobacterium tuberculosis Possible siderophore-binding protein 0.0045 0.004 0.0048
Echinococcus multilocularis carbonic anhydrase 0.1185 0.3578 0.3575
Schistosoma mansoni carbonic anhydrase-related 0.1185 0.3578 0.3575
Trichomonas vaginalis conserved hypothetical protein 0.169 0.5146 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0024 0.0021
Brugia malayi beta-lactamase family protein 0.004 0.0024 0.0021
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0024 0.0022
Loa Loa (eye worm) hypothetical protein 0.004 0.0024 0.0021
Brugia malayi beta-lactamase family protein 0.004 0.0024 0.0021
Loa Loa (eye worm) hypothetical protein 0.2505 0.7673 0.7672
Trypanosoma brucei hypothetical protein, conserved 0.004 0.0024 0.0011
Schistosoma mansoni hypothetical protein 0.1185 0.3578 0.3575
Entamoeba histolytica ankyrin, putative 0.0078 0.0144 0.0245

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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