Detailed information for compound 1557755

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 578.744 | Formula: C27H38N4O6S2
  • H donors: 3 H acceptors: 5 LogP: 3.41 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H](N1C[C@H](C)[C@@H](CN(C(=O)NC2CCCCC2)C)Oc2c(C1=O)cccc2NS(=O)(=O)c1cccs1)C
  • InChi: 1S/C27H38N4O6S2/c1-18-15-31(19(2)17-32)26(33)21-11-7-12-22(29-39(35,36)24-13-8-14-38-24)25(21)37-23(18)16-30(3)27(34)28-20-9-5-4-6-10-20/h7-8,11-14,18-20,23,29,32H,4-6,9-10,15-17H2,1-3H3,(H,28,34)/t18-,19+,23+/m0/s1
  • InChiKey: QKOFRHNFPDEDOI-YCRNBWNJSA-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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0786 0.5019
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.6782 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0049 0.2986 1
Trypanosoma brucei unspecified product 0.0021 0.079 0.1904
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0959 0.0898
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0959 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0035 0.1839 0.2945
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0067 0.4361 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0021 0.0786 0.0786
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0021 0.0786 0.1888
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1074 0.1311
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.4361 0.4361
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904
Brugia malayi CHE-14 protein 0.0042 0.2391 0.3138
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0959 0.0483
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.6782 0.9897
Schistosoma mansoni hypothetical protein 0.004 0.2274 0.3318
Echinococcus granulosus dna polymerase eta 0.0049 0.2986 0.2986
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.4361 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.079 0.079
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0959 0.1198
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0959 0.029
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.6782 0.6782
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904
Loa Loa (eye worm) hypothetical protein 0.0042 0.2391 0.3016
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.2391 0.2391
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.079 0.1153
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.079 0.0019
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.079 0.079
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0495 0.5
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0021 0.0786 0.5019
Echinococcus multilocularis protein patched 0.0042 0.2391 0.2391
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904
Trypanosoma cruzi DNA polymerase eta, putative 0.0035 0.1839 0.4786
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1074 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.079 0.0938
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0067 0.4361 1
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.079 0.0763
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0959 0.5
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0959 0.1198
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.4361 0.4361
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0021 0.0786 0.0786
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0959 0.0483
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.2391 1
Schistosoma mansoni hypothetical protein 0.004 0.2274 0.3318
Schistosoma mansoni ap endonuclease 0.0021 0.0786 0.1147
Echinococcus granulosus dna polymerase kappa 0.0021 0.079 0.079
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.6782 0.6782
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0495 0.019
Schistosoma mansoni hypothetical protein 0.004 0.2274 0.3318
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0021 0.0786 0.0752
Loa Loa (eye worm) hypothetical protein 0.0049 0.2986 0.3962
Loa Loa (eye worm) hypothetical protein 0.0023 0.0959 0.0737
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.079 0.0027
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.4361 1
Echinococcus multilocularis dna polymerase eta 0.0049 0.2986 0.2986
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0959 0.1198
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.6782 0.6782
Loa Loa (eye worm) hypothetical protein 0.0097 0.6735 0.9925
Loa Loa (eye worm) hypothetical protein 0.0023 0.0959 0.0737
Loa Loa (eye worm) hypothetical protein 0.0023 0.0959 0.0737
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0959 0.1198
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.2391 0.2391
Schistosoma mansoni hypothetical protein 0.004 0.2274 0.3318
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0959 0.1198
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.1074 0.0807
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.079 0.0938
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.079 0.0019
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0097 0.6735 1
Schistosoma mansoni DNA polymerase eta 0.0049 0.2986 0.4358
Loa Loa (eye worm) hypothetical protein 0.0051 0.3126 0.4185
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.4361 0.6365
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.079 0.1904
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.6782 0.9897
Schistosoma mansoni patched 1 0.0042 0.2391 0.349
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.1074 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0021 0.0786 0.0927
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.079 0.0635
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.4361 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0067 0.4361 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0959 0.1365
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.079 0.0763
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.079 0.1904
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0098 0.6853 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.1074 0.0921
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.1074 1
Schistosoma mansoni ap endonuclease 0.0021 0.0786 0.1147
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.6782 0.6782
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.079 0.0469
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.079 0.1904
Echinococcus multilocularis Niemann Pick C1 protein 0.0138 1 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.079 0.1153
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.079 0.0012
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.4361 0.6365
Echinococcus multilocularis dna polymerase kappa 0.0021 0.079 0.079
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.1074 0.1311
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.079 0.0019
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0959 0.0898
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.1074 0.2951
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.079 0.0007
Echinococcus multilocularis Niemann Pick C1 protein 0.0097 0.6735 0.6735
Echinococcus granulosus Niemann Pick C1 protein 0.0097 0.6735 0.6735
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0959 0.0483
Echinococcus multilocularis protein dispatched 1 0.0047 0.2853 0.2853
Giardia lamblia DINP protein human, muc B family 0.0021 0.079 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0021 0.0786 0.5
Echinococcus granulosus Protein patched homolog 1 0.0042 0.2391 0.2391
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0959 0.1365
Leishmania major DNA polymerase eta, putative 0.0035 0.1839 0.2945
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.6782 0.9897
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.079 0.0027
Brugia malayi Niemann-Pick C1 protein precursor 0.0097 0.6735 0.9926
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.079 0.0019
Brugia malayi ImpB/MucB/SamB family protein 0.0049 0.2986 0.4068
Brugia malayi hypothetical protein 0.0025 0.1074 0.1079
Leishmania major DNA polymerase eta, putative 0.0049 0.2986 0.6154
Onchocerca volvulus 0.0023 0.0959 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0021 0.0786 0.0462
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0959 0.0898
Brugia malayi exodeoxyribonuclease III family protein 0.0021 0.0786 0.0628
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0959 0.029
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904
Echinococcus multilocularis expressed conserved protein 0.0091 0.6273 0.6273
Leishmania major hypothetical protein, conserved 0.0025 0.1074 0.0807
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0959 0.029
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0021 0.0786 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0959 0.1198
Echinococcus granulosus expressed conserved protein 0.0091 0.6273 0.6273
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.6782 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.2391 0.3016
Mycobacterium ulcerans hypothetical protein 0.0023 0.0959 0.1198
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904
Trypanosoma brucei DNA polymerase eta, putative 0.0049 0.2986 1
Leishmania major DNA polymerase kappa, putative 0.0021 0.079 0.0012
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0959 0.1198
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.079 0.1904

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 32.6294 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

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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