Detailed information for compound 1778130

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.669 | Formula: C29H34N4O5S
  • H donors: 3 H acceptors: 5 LogP: 4.18 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CC(=O)N[C@H](C(=O)N[C@H](C(=O)c1nc2c(s1)cccc2)C[C@@H]1CCNC1=O)CC(C)C
  • InChi: 1S/C29H34N4O5S/c1-17(2)14-23(31-25(34)15-18-8-10-20(38-3)11-9-18)28(37)32-22(16-19-12-13-30-27(19)36)26(35)29-33-21-6-4-5-7-24(21)39-29/h4-11,17,19,22-23H,12-16H2,1-3H3,(H,30,36)(H,31,34)(H,32,37)/t19-,22-,23-/m0/s1
  • InChiKey: RKPRAVWHLWEYOD-VJBMBRPKSA-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 acetylcholinesterase 0.216 1 1
Trichomonas vaginalis set domain proteins, putative 0.0232 0.1054 0.63
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0111 0.0496 0.0432
Loa Loa (eye worm) hypothetical protein 0.0365 0.1673 0.1617
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.019 0.1135
Schistosoma mansoni gliotactin 0.0365 0.1673 0.1617
Loa Loa (eye worm) hypothetical protein 0.0111 0.0496 0.0432
Mycobacterium ulcerans dehydrogenase 0.0111 0.0496 0.0592
Brugia malayi acetyltransferase, GNAT family protein 0.0154 0.0694 0.0631
Loa Loa (eye worm) hypothetical protein 0.0111 0.0496 0.0432
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0154 0.0694 0.0631
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0115 0.0048
Echinococcus granulosus geminin 0.0166 0.0748 0.0686
Onchocerca volvulus 0.0365 0.1673 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.1673 0.1617
Plasmodium vivax SET domain protein, putative 0.0029 0.0115 0.2287
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0196 0.0129
Trypanosoma cruzi UDP-galactopyranose mutase 0.0111 0.0496 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0365 0.1673 0.1617
Echinococcus multilocularis geminin 0.0166 0.0748 0.0686
Echinococcus multilocularis acetylcholinesterase 0.216 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0365 0.1673 0.2388
Brugia malayi Carboxylesterase family protein 0.216 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0365 0.1673 0.1617
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0111 0.0496 0.5
Schistosoma mansoni amine oxidase 0.0111 0.0496 0.0432
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0365 0.1673 0.1617
Echinococcus multilocularis BC026374 protein (S09 family) 0.0365 0.1673 0.1617
Loa Loa (eye worm) hypothetical protein 0.0365 0.1673 0.1617
Brugia malayi amine oxidase, flavin-containing family protein 0.0111 0.0496 0.0432
Loa Loa (eye worm) acetyltransferase 0.0154 0.0694 0.0631
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0067 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0365 0.1673 0.1617
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0115 0.0048
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0067 0.1314
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0365 0.1673 0.1617
Onchocerca volvulus 0.0365 0.1673 1
Plasmodium vivax hypothetical protein, conserved 0.0111 0.0496 1
Echinococcus multilocularis acetylcholinesterase 0.216 1 1
Brugia malayi Carboxylesterase family protein 0.0365 0.1673 0.1617
Loa Loa (eye worm) acetylcholinesterase 1 0.216 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0196 0.0129
Toxoplasma gondii exonuclease III APE 0.0019 0.0067 0.1314
Brugia malayi hypothetical protein 0.0365 0.1673 0.1617
Brugia malayi Carboxylesterase family protein 0.0365 0.1673 0.1617
Echinococcus granulosus lysine specific histone demethylase 1A 0.0111 0.0496 0.0432
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0154 0.0694 0.0631
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0115 0.2287
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0196 0.0129
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.158 0.7309 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0196 0.0129
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0196 0.0129
Echinococcus multilocularis protoporphyrinogen oxidase 0.0111 0.0496 0.0432
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0365 0.1673 0.2388
Brugia malayi SWIRM domain containing protein 0.0111 0.0496 0.0432
Mycobacterium ulcerans carboxylesterase, LipT 0.0365 0.1673 0.2217
Loa Loa (eye worm) hypothetical protein 0.0365 0.1673 0.1617
Loa Loa (eye worm) hypothetical protein 0.0365 0.1673 0.1617
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.019 0.3797
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.0172 0.3473
Schistosoma mansoni hypothetical protein 0.0166 0.0748 0.0686
Loa Loa (eye worm) hypothetical protein 0.0365 0.1673 0.1617
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.019 0.3797
Echinococcus granulosus acetylcholinesterase 0.216 1 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.1673 0.1617
Schistosoma mansoni BC026374 protein (S09 family) 0.0365 0.1673 0.1617
Schistosoma mansoni acetylcholinesterase 0.0365 0.1673 0.1617
Echinococcus multilocularis carboxylesterase 5A 0.216 1 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1469 0.6793 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.015 0.0674 0.0611
Mycobacterium ulcerans monoamine oxidase 0.0111 0.0496 0.0592
Echinococcus granulosus carboxylesterase 5A 0.216 1 1
Mycobacterium tuberculosis Possible oxidoreductase 0.0111 0.0496 0.0638
Plasmodium falciparum protoporphyrinogen oxidase 0.0111 0.0496 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0084 0.037 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0365 0.1673 0.1617
Onchocerca volvulus 0.0111 0.0496 0.2444
Loa Loa (eye worm) hypothetical protein 0.0029 0.0115 0.0048
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.011 0.0043
Echinococcus multilocularis 0.0111 0.0496 0.0432
Echinococcus granulosus neuroligin 0.0365 0.1673 0.1617
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.019 0.3797
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0067 0.0402
Schistosoma mansoni neuroligin 3 (S09 family) 0.0365 0.1673 0.1617
Leishmania major UDP-galactopyranose mutase 0.0111 0.0496 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0115 0.0048
Brugia malayi hypothetical protein 0.0111 0.0496 0.0432
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0111 0.0496 1
Echinococcus granulosus para nitrobenzyl esterase 0.0365 0.1673 0.1617
Loa Loa (eye worm) hypothetical protein 0.216 1 1
Plasmodium vivax hypothetical protein, conserved 0.0111 0.0496 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0365 0.1673 0.1617
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0115 0.0048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0196 0.0129
Trypanosoma cruzi UDP-galactopyranose mutase 0.0111 0.0496 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.037 0.0305
Loa Loa (eye worm) hypothetical protein 0.0111 0.0496 0.0432
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.0084 0.037 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0111 0.0496 0.0638
Onchocerca volvulus 0.0365 0.1673 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.216 1 1
Loa Loa (eye worm) carboxylesterase 0.216 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0365 0.1673 1
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0111 0.0496 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0196 0.0129
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0111 0.0496 0.0432
Onchocerca volvulus 0.0365 0.1673 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0041 0.0172 0.2451
Schistosoma mansoni amine oxidase 0.0111 0.0496 0.0432
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0196 0.0129
Onchocerca volvulus 0.0232 0.1054 0.6026
Loa Loa (eye worm) hypothetical protein 0.0111 0.0496 0.0432
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.158 0.7309 1
Mycobacterium ulcerans oxidoreductase 0.0111 0.0496 0.0592
Loa Loa (eye worm) hypothetical protein 0.0111 0.0496 0.0432
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0111 0.0496 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0111 0.0496 0.0432
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0111 0.0496 1
Brugia malayi Carboxylesterase family protein 0.0365 0.1673 0.1617
Schistosoma mansoni hypothetical protein 0.0166 0.0748 0.0686
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0115 0.0048
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.019 0.1135
Echinococcus multilocularis neuroligin 0.0365 0.1673 0.1617
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0196 0.0129
Brugia malayi Pre-SET motif family protein 0.0029 0.0115 0.0048
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0115 0.0048
Onchocerca volvulus 0.0365 0.1673 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.0496 0.0432
Trichomonas vaginalis spcc417.12 protein, putative 0.0365 0.1673 1
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.0172 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0067 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0111 0.0496 1
Brugia malayi Carboxylesterase family protein 0.0365 0.1673 0.1617
Loa Loa (eye worm) hypothetical protein 0.216 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0203 0.0924 0.0862
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.019 0.0123
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0111 0.0496 0.0592
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0111 0.0496 0.0432
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0365 0.1673 0.2388
Chlamydia trachomatis protoporphyrinogen oxidase 0.0111 0.0496 0.5
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0067 0.5
Loa Loa (eye worm) carboxylesterase 0.0365 0.1673 0.1617
Loa Loa (eye worm) carboxylesterase 0.0365 0.1673 0.1617
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0115 0.0048
Toxoplasma gondii histone lysine-specific demethylase 0.0111 0.0496 1
Brugia malayi Pre-SET motif family protein 0.0203 0.0924 0.0862
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0067 0.0402

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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