Detailed information for compound 1864258

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 556.793 | Formula: C26H40N10S2
  • H donors: 6 H acceptors: 0 LogP: 4.39 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCSc1ccc(cc1)NC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(cc1)SCC
  • InChi: 1S/C26H40N10S2/c1-3-37-21-13-9-19(10-14-21)33-25(29)35-23(27)31-17-7-5-6-8-18-32-24(28)36-26(30)34-20-11-15-22(16-12-20)38-4-2/h9-16H,3-8,17-18H2,1-2H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36)
  • InChiKey: XMWMAYBWFZPWCE-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
Schistosoma mansoni hypothetical protein 0.0041 0.0346 0.1408
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.0147 0.2295
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.017 0.2813 0.2902
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0044 0.0395 0.0786
Schistosoma mansoni protein tyrosine phosphatase n11 (shp2) 0.0124 0.1925 0.8292
Echinococcus multilocularis peptidase Clp (S14 family) 0.0044 0.0395 0.11
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0067 0.0833 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0124 0.1925 0.5622
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0044 0.0395 0.0786
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0052 0.0564 1
Trichomonas vaginalis esterase, putative 0.0031 0.0147 0.0129
Schistosoma mansoni hypothetical protein 0.0144 0.2317 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0052 0.0564 0.0563
Brugia malayi Probable ClpP-like protease 0.0067 0.0833 0.2395
Brugia malayi beta-lactamase 0.0031 0.0147 0.0367
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0124 0.1925 0.1907
Loa Loa (eye worm) beta-lactamase 0.0031 0.0147 0.0367
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0067 0.0833 1
Onchocerca volvulus 0.017 0.2813 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.017 0.2813 0.8244
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0053 0.0584 0.0562
Loa Loa (eye worm) hypothetical protein 0.0031 0.0147 0.0367
Onchocerca volvulus 0.0041 0.0346 0.1158
Trypanosoma cruzi hypothetical protein, conserved 0.0052 0.0564 1
Brugia malayi Ubiquitin-like protein SMT3 0.0028 0.0095 0.0212
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0067 0.0833 0.0812
Trypanosoma brucei hypothetical protein, conserved 0.0031 0.0147 0.2295
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.017 0.2813 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0067 0.0833 0.5
Plasmodium falciparum metacaspase 1 0.0024 0.0023 0.0279
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0031 0.0147 0.0367
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0067 0.0833 1
Entamoeba histolytica dual specificity protein phosphatase, putative 0.0527 0.9637 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0042 0.0372 0.1032
Plasmodium falciparum small ubiquitin-related modifier 0.0028 0.0095 0.1141
Leishmania major small ubiquitin protein, putative 0.0028 0.0095 0.1329
Entamoeba histolytica protein tyrosine phosphatase, putative 0.017 0.2813 0.2848
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0024 0.0023 0.0279
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0024 0.0023 0.0279
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0067 0.0833 0.5
Loa Loa (eye worm) hypothetical protein 0.0201 0.3407 1
Echinococcus granulosus survival motor neuron protein 1 0.0201 0.3407 0.3392
Schistosoma mansoni eyes absent homolog 0.008 0.1093 0.4665
Mycobacterium leprae Probable lipase LipE 0.0031 0.0147 0.1768
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.0147 0.2295
Plasmodium vivax hypothetical protein, conserved 0.0024 0.0023 0.0279
Schistosoma mansoni hypothetical protein 0.0144 0.2317 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0053 0.0584 0.1658
Loa Loa (eye worm) hypothetical protein 0.0029 0.0116 0.0274
Plasmodium falciparum metacaspase-like protein 0.0024 0.0023 0.0279
Schistosoma mansoni jumonji/arid domain-containing protein 0.0053 0.0584 0.2445
Echinococcus granulosus Small ubiquitin modifier 2 0.0028 0.0095 0.0072
Brugia malayi beta-lactamase family protein 0.0031 0.0147 0.0367
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.017 0.2813 0.2902
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0052 0.0564 0.0563
Trichomonas vaginalis penicillin-binding protein, putative 0.0031 0.0147 0.0129
Echinococcus granulosus geminin 0.0144 0.2317 0.2299
Trichomonas vaginalis D-aminoacylase, putative 0.0031 0.0147 0.0129
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0124 0.1925 0.5622
Trichomonas vaginalis D-aminoacylase, putative 0.0031 0.0147 0.0129
Loa Loa (eye worm) hypothetical protein 0.0067 0.0833 0.2395
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.017 0.2813 0.2902
Onchocerca volvulus 0.0031 0.0147 0.0445
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0024 0.0023 0.0279
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0124 0.1925 0.5622
Schistosoma mansoni peptidase Clp (S14 family) 0.0067 0.0833 0.3532
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0124 0.1925 0.1907
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.0147 0.0541
Loa Loa (eye worm) hypothetical protein 0.0031 0.0147 0.0367
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0041 0.0346 0.0954
Echinococcus multilocularis survival motor neuron protein 1 0.0201 0.3407 1
Loa Loa (eye worm) SMO-1 protein 0.0028 0.0095 0.0212
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0067 0.0833 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1093 0.3163
Brugia malayi jmjC domain containing protein 0.0053 0.0584 0.1658
Entamoeba histolytica protein tyrosine phosphatase, putative 0.017 0.2813 0.2848
Brugia malayi hypothetical protein 0.008 0.1093 0.3163
Brugia malayi hypothetical protein 0.0201 0.3407 1
Toxoplasma gondii small ubiquitin family modifier, putative 0.0028 0.0095 0.1141
Loa Loa (eye worm) hypothetical protein 0.0031 0.0147 0.0367
Trichomonas vaginalis penicillin-binding protein, putative 0.0031 0.0147 0.0129
Loa Loa (eye worm) hypothetical protein 0.0031 0.0147 0.0367
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0118 0.1811 0.5273
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.017 0.2813 0.2902
Echinococcus granulosus lysine specific demethylase 5A 0.0053 0.0584 0.0562
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0067 0.0833 1
Trypanosoma cruzi hypothetical protein, conserved 0.0052 0.0564 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0053 0.0584 0.2445
Mycobacterium leprae conserved hypothetical protein 0.0031 0.0147 0.1768
Plasmodium vivax hypothetical protein, conserved 0.0031 0.0147 0.1768
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0031 0.0147 0.0541
Trypanosoma brucei small ubiquitin-related modifier 0.0028 0.0095 0.1329
Leishmania major hypothetical protein, conserved 0.0052 0.0564 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0124 0.1925 0.5622
Echinococcus granulosus peptidase Clp S14 family 0.0044 0.0395 0.0373
Brugia malayi Calcitonin receptor-like protein seb-1 0.0042 0.0372 0.1032
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0042 0.0372 0.1032
Schistosoma mansoni jumonji domain containing protein 0.0053 0.0584 0.2445
Loa Loa (eye worm) hypothetical protein 0.008 0.1093 0.3163
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.017 0.2813 0.2902
Plasmodium vivax small ubiquitin-related modifier, putative 0.0028 0.0095 0.1141
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0067 0.0833 0.2574
Trichomonas vaginalis pps1 dual specificty phosphatase, putative 0.0527 0.9637 1
Onchocerca volvulus 0.0031 0.0147 0.0445
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.0095 0.0075
Echinococcus multilocularis geminin 0.0144 0.2317 0.6779
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0067 0.0833 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0044 0.0395 0.4744
Loa Loa (eye worm) hypothetical protein 0.0042 0.0372 0.1032
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0031 0.0147 0.0367
Schistosoma mansoni hypothetical protein 0.0029 0.0116 0.0405
Echinococcus multilocularis beta LACTamase domain containing family member 0.0031 0.0147 0.0367
Trypanosoma cruzi small ubiquitin protein, putative 0.0028 0.0095 0.1329
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0196 0.3302 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0147 0.0367
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0067 0.0833 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0147 0.0367
Onchocerca volvulus 0.0031 0.0147 0.0445
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.017 0.2813 1
Trypanosoma cruzi small ubiquitin protein, putative 0.0028 0.0095 0.1329
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0067 0.0833 0.2574
Echinococcus multilocularis lysine specific demethylase 5A 0.0053 0.0584 0.1658
Brugia malayi jmjC domain containing protein 0.0053 0.0584 0.1658
Brugia malayi latrophilin 2 splice variant baaae 0.0029 0.0116 0.0274
Trichomonas vaginalis D-aminoacylase, putative 0.0031 0.0147 0.0129
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.017 0.2813 0.8244
Brugia malayi beta-lactamase family protein 0.0031 0.0147 0.0367
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0067 0.0833 0.2395
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.017 0.2813 0.2902
Toxoplasma gondii ABC1 family protein 0.0031 0.0147 0.1768
Echinococcus multilocularis Small ubiquitin modifier 2 0.0028 0.0095 0.0212
Leishmania major hypothetical protein, conserved 0.0031 0.0147 0.2295
Plasmodium vivax metacaspase 1, putative 0.0024 0.0023 0.0279
Schistosoma mansoni ubiquitin-like protein sumo/smt3-related 0.0028 0.0095 0.0313
Echinococcus granulosus beta LACTamase domain containing family member 0.0031 0.0147 0.0124
Schistosoma mansoni survival motor neuron protein 0.0041 0.0346 0.1408
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0053 0.0584 0.1658

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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