Detailed information for compound 1125706

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 943.36 | Formula: C40H62N8O6S6
  • H donors: 8 H acceptors: 6 LogP: 0.78 Rotable bonds: 41
    Rule of 5 violations (Lipinski): 3
  • SMILES: N[C@H](C(=O)NCCSSCCNC(=O)CCCC(=O)NCCSSCCNC(=O)CCCC(=O)NCCSSCCNC(=O)[C@H](Cc1ccccc1)N)Cc1ccccc1
  • InChi: 1S/C40H62N8O6S6/c41-33(29-31-9-3-1-4-10-31)39(53)47-21-27-59-57-25-19-45-37(51)15-7-13-35(49)43-17-23-55-56-24-18-44-36(50)14-8-16-38(52)46-20-26-58-60-28-22-48-40(54)34(42)30-32-11-5-2-6-12-32/h1-6,9-12,33-34H,7-8,13-30,41-42H2,(H,43,49)(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t33-,34-/m0/s1
  • InChiKey: GHBBPHSKDWZIGU-HEVIKAOCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 0.0065 0.1163 0.1116
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0101 0.0075
Schistosoma mansoni zinc finger protein 0.0048 0.0529 0.0479
Schistosoma mansoni inositol monophosphatase 0.0038 0.0151 0.0098
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0054 0.0738 0.0713
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0093 0.223 1
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0298 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0195 0.6073 0.6062
Trypanosoma cruzi ISWI complex protein 0.0048 0.0529 1
Schistosoma mansoni hypothetical protein 0.0048 0.0529 0.0479
Loa Loa (eye worm) hypothetical protein 0.0049 0.0573 0.0523
Schistosoma mansoni hypothetical protein 0.0037 0.0101 0.0049
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0093 0.223 1
Echinococcus granulosus jumonji domain containing protein 0.004 0.0223 0.0182
Onchocerca volvulus Huntingtin homolog 0.0124 0.341 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.382 0.3788
Schistosoma mansoni hypothetical protein 0.0167 0.5022 0.4995
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0253 0.0214
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0253 0.0201
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0054 0.0738 0.0688
Echinococcus granulosus zinc finger protein 0.0069 0.1307 0.134
Echinococcus granulosus histone lysine methyltransferase setb 0.0054 0.0738 0.0732
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.2428 0.2387
Giardia lamblia Histone acetyltransferase GCN5 0.0078 0.1679 0.5
Mycobacterium tuberculosis Conserved protein 0.0035 0.0053 0.0073
Mycobacterium tuberculosis Conserved protein 0.0035 0.0053 0.0073
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0098 0.2428 0.2387
Echinococcus granulosus geminin 0.0167 0.5022 0.531
Echinococcus granulosus histone acetyltransferase KAT2B 0.0093 0.223 0.2327
Onchocerca volvulus Huntingtin homolog 0.0124 0.341 1
Brugia malayi jmjC domain containing protein 0.0094 0.2268 0.2227
Brugia malayi Bromodomain containing protein 0.0243 0.789 0.7879
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0113 0.298 0.2962
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0253 0.0201
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.2428 0.2538
Brugia malayi Bromodomain containing protein 0.0127 0.3531 0.3496
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.2428 0.2408
Brugia malayi jmjC domain containing protein 0.0041 0.0253 0.0201
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0151 0.2055
Schistosoma mansoni methyl-cpg binding protein mbd 0.0054 0.0738 0.0688
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0151 0.2055
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0053 0.0073
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0151 0.045
Plasmodium falciparum histone acetyltransferase GCN5 0.0078 0.1679 0.5
Loa Loa (eye worm) inositol-1 0.0038 0.0151 0.0098
Loa Loa (eye worm) hypothetical protein 0.0141 0.4047 0.4016
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0954 0.0906
Loa Loa (eye worm) acetyltransferase 0.0298 1 1
Echinococcus multilocularis geminin 0.0167 0.5022 0.5009
Echinococcus multilocularis zinc finger protein 0.0069 0.1307 0.1284
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0071 0.139 0.1344
Echinococcus granulosus fetal alzheimer antigen falz 0.0071 0.139 0.1429
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0151 0.0314
Trypanosoma cruzi ISWI complex protein 0.0048 0.0529 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0226 0.7277 1
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0151 1
Loa Loa (eye worm) PHD-finger family protein 0.0065 0.1163 0.1116
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0113 0.298 0.3128
Loa Loa (eye worm) hypothetical protein 0.012 0.327 0.3234
Schistosoma mansoni hypothetical protein 0.0167 0.5022 0.4995
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.2428 0.2387
Loa Loa (eye worm) hypothetical protein 0.0222 0.7112 0.7097
Echinococcus multilocularis peregrin 0.0043 0.0349 0.0323
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0101 0.0052
Brugia malayi hypothetical protein 0.0124 0.341 0.3375
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0151 0.0125
Brugia malayi hypothetical protein 0.0037 0.0101 0.0049
Mycobacterium tuberculosis Conserved protein 0.0035 0.0053 0.0073
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0298 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.2268 0.2367
Loa Loa (eye worm) bromodomain containing protein 0.0063 0.108 0.1033
Schistosoma mansoni zinc finger protein 0.0069 0.1307 0.1261
Loa Loa (eye worm) hypothetical protein 0.0124 0.341 0.3375
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0053 0.0073
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0253 0.0201
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0093 0.223 1
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1537 0.1492
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0053 0.0073
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.2268 0.2247
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0053 0.0073
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0151 0.045
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0053 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0151 0.2055
Schistosoma mansoni methyl-cpg binding protein mbd 0.0054 0.0738 0.0688
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0101 0.0049
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0093 0.223 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0098 0.2428 0.2408
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0053 0.0073
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0053 0.0073
Loa Loa (eye worm) hypothetical protein 0.0124 0.341 0.3375
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0151 0.045
Echinococcus granulosus peregrin 0.0043 0.0349 0.0316
Trypanosoma brucei ISWI complex protein 0.0048 0.0529 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0738 0.0688
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0054 0.0738 0.0713
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0098 0.2428 0.2387
Schistosoma mansoni bromodomain containing protein 0.0206 0.6498 0.6479
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0053 0.0073
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0151 0.0105
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0071 0.139 0.1367
Mycobacterium leprae Probable lipase LipE 0.0035 0.0053 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0053 0.0027
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0151 0.2055
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0098 0.2428 0.2387
Echinococcus granulosus histone acetyltransferase KAT2B 0.0283 0.941 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0078 0.1679 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0195 0.6073 0.6433
Schistosoma mansoni inositol monophosphatase 0.0038 0.0151 0.0098
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0054 0.0738 0.0688
Leishmania major hypothetical protein, conserved 0.0048 0.0529 1
Brugia malayi PHD-finger family protein 0.0085 0.1941 0.1898
Brugia malayi Bromodomain containing protein 0.0043 0.0349 0.0297
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0223 0.0197
Brugia malayi Inositol-1 0.0038 0.0151 0.0098
Echinococcus granulosus methyl CpG binding domain protein 2 0.0054 0.0738 0.0732
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0098 0.2428 0.2538
Trichomonas vaginalis bromodomain-containing protein, putative 0.0093 0.223 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0151 0.045
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0151 0.5

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.