Detailed information for compound 940333

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 529.65 | Formula: C30H31N3O4S
  • H donors: 1 H acceptors: 1 LogP: 3.71 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Nc1ccn(c(=O)n1)C1S[C@H]([C@@H]([C@H]1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
  • InChi: 1S/C30H31N3O4S/c31-26-16-17-33(30(34)32-26)29-28(37-20-24-14-8-3-9-15-24)27(36-19-23-12-6-2-7-13-23)25(38-29)21-35-18-22-10-4-1-5-11-22/h1-17,25,27-29H,18-21H2,(H2,31,32,34)/t25-,27-,28+,29?/m0/s1
  • InChiKey: DEZPSBMONSHGFT-IGTWNMFXSA-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
Entamoeba histolytica hypothetical protein 0.0036 0.0326 0.108
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0173 1
Entamoeba histolytica hypothetical protein 0.0036 0.0326 0.108
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0339 0.0827
Echinococcus multilocularis lamin dm0 0.0027 0.0214 0.0214
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0037 0.0339 0.1121
Loa Loa (eye worm) hypothetical protein 0.0034 0.0303 0.0744
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0253 0.3021 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0173 1
Schistosoma mansoni hypothetical protein 0.0016 0.0074 0.0245
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0173 1
Schistosoma mansoni ap endonuclease 0.0019 0.0112 0.037
Echinococcus multilocularis Niemann Pick C1 protein 0.0099 0.1106 0.1106
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0037 0.0339 0.1121
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.0173 0.0573
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.0074 0.0046
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0513 0.138
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0037 0.0339 0.1121
Loa Loa (eye worm) hypothetical protein 0.0013 0.004 0.0017
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0173 0.0322
Echinococcus granulosus ubiquitin specific protease 41 0.0037 0.0339 0.0827
Schistosoma mansoni hypothetical protein 0.0016 0.0074 0.0245
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0051 0.0513 0.138
Brugia malayi intermediate filament protein 0.0027 0.0214 0.0435
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0326 0.0797
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0405 0.0988
Echinococcus multilocularis mitogen activated protein kinase 3 0.0051 0.0513 0.0513
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0253 0.3021 1
Echinococcus granulosus Niemann Pick C1 protein 0.0099 0.1106 0.2701
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0499 0.123
Loa Loa (eye worm) hypothetical protein 0.0027 0.0214 0.0499
Loa Loa (eye worm) hypothetical protein 0.0024 0.0173 0.0386
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0253 0.3021 0.7376
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0173 0.0322
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0051 0.0513 0.138
Echinococcus granulosus mitogen activated protein kinase 3 0.0051 0.0513 0.1253
Mycobacterium ulcerans hypothetical protein 0.0024 0.0173 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.1125 0.3725
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0339 0.078
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0339 0.0339
Onchocerca volvulus 0.0027 0.0214 0.0117
Brugia malayi hypothetical protein 0.0238 0.2829 0.7715
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0339 0.078
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0037 0.0339 0.1121
Echinococcus multilocularis protein patched 0.0042 0.0405 0.0405
Brugia malayi hypothetical protein 0.0036 0.0326 0.0748
Schistosoma mansoni hypothetical protein 0.0041 0.0386 0.1276
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0112 0.2958
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0253 0.3021 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.004 0.0097
Toxoplasma gondii exonuclease III APE 0.0019 0.0112 0.218
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.1367 0.3689
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0179
Loa Loa (eye worm) hypothetical protein 0.005 0.0494 0.1275
Echinococcus multilocularis GPCR, family 2 0.0016 0.0074 0.0074
Schistosoma mansoni hypothetical protein 0.0016 0.0074 0.0245
Loa Loa (eye worm) hypothetical protein 0.0052 0.0523 0.1354
Loa Loa (eye worm) hypothetical protein 0.0027 0.0208 0.0482
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0214 0.0499
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0499 0.1289
Entamoeba histolytica hypothetical protein, conserved 0.0253 0.3021 1
Schistosoma mansoni survival motor neuron protein 0.0048 0.0479 0.1587
Echinococcus multilocularis lamin 0.0027 0.0214 0.0214
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0179
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0051 0.0513 0.1327
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0173 0.5
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0112 0.0217
Onchocerca volvulus 0.005 0.0494 0.0925
Echinococcus multilocularis Niemann Pick C1 protein 0.0141 0.1634 0.1634
Schistosoma mansoni hypothetical protein 0.0041 0.0386 0.1276
Echinococcus granulosus lamin 0.0027 0.0214 0.0522
Schistosoma mansoni serine/threonine protein kinase 0.0051 0.0513 0.1699
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0112 0.0152
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0098 0.5
Schistosoma mansoni lamin 0.0027 0.0214 0.0708
Echinococcus granulosus intermediate filament protein 0.0027 0.0214 0.0522
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0173 1
Echinococcus granulosus lamin dm0 0.0027 0.0214 0.0522
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0098 0.139
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0098 0.8782
Onchocerca volvulus 0.0027 0.0214 0.0117
Echinococcus granulosus mitogen activated protein kinase 0.0051 0.0513 0.1253
Brugia malayi Latrophilin receptor protein 2 0.0016 0.0074 0.0046
Loa Loa (eye worm) hypothetical protein 0.0238 0.2829 0.7731
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0051 0.0513 0.138
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0479 0.1174
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0405 0.0405
Trichomonas vaginalis conserved hypothetical protein 0.0253 0.3021 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0405 0.1339
Loa Loa (eye worm) hypothetical protein 0.0024 0.0173 0.0386
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0339 0.1121
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.0074 0.0112
Entamoeba histolytica hypothetical protein 0.0036 0.0326 0.108
Loa Loa (eye worm) hypothetical protein 0.0016 0.0074 0.0112
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0253 0.3021 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0173 0.0386
Entamoeba histolytica DNA repair and recombination protein, putative 0.0253 0.3021 1
Giardia lamblia Kinase, CMGC MAPK 0.0051 0.0513 0.1699
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0173 0.0573
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0112 0.0112
Schistosoma mansoni hypothetical protein 0.0016 0.0074 0.0245
Schistosoma mansoni hypothetical protein 0.0041 0.0386 0.1276
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0112 0.1822
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0214 0.0435
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0037 0.0339 0.0783
Echinococcus granulosus Niemann Pick C1 protein 0.0141 0.1634 0.3989
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.0173 0.0573
Echinococcus multilocularis musashi 0.0027 0.0214 0.0214
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0173 0.5
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0494 0.1637
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.0074 0.0181
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0051 0.0513 0.138
Schistosoma mansoni hypothetical protein 0.0253 0.3021 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0303 0.0682
Echinococcus granulosus survival motor neuron protein 1 0.0238 0.2829 0.6908
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0326 0.0326
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0112 0.037
Schistosoma mansoni ap endonuclease 0.0019 0.0112 0.037
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0253 0.3021 0.3021
Brugia malayi MH2 domain containing protein 0.012 0.1367 0.3647
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0513 0.1699
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0253 0.3021 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0173 0.0322
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0173 1
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0037 0.0339 0.078
Echinococcus granulosus GPCR family 2 0.0016 0.0074 0.0181
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0051 0.0513 0.138
Schistosoma mansoni intermediate filament proteins 0.0027 0.0214 0.0708
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0057 0.0066
Schistosoma mansoni hypothetical protein 0.0041 0.0386 0.1276
Echinococcus granulosus tumor protein p63 0.034 0.4095 1
Onchocerca volvulus 0.0048 0.0479 0.0881
Loa Loa (eye worm) hypothetical protein 0.0042 0.0405 0.1026
Echinococcus multilocularis expressed conserved protein 0.0093 0.1032 0.1032
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0499 0.123
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0179
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0112 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0513 0.1699
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.1367 0.3689
Schistosoma mansoni lamin 0.0027 0.0214 0.0708
Brugia malayi Niemann-Pick C1 protein precursor 0.0099 0.1106 0.2919
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0513 0.1699
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.0074 0.0074
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0405 0.0988
Echinococcus multilocularis ubiquitin specific protease 41 0.0037 0.0339 0.0339
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0112 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0173 0.021
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.0074 0.0181
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0179
Entamoeba histolytica hypothetical protein 0.0036 0.0326 0.108
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0173 0.021
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0339 0.0827
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0112 0.0273
Echinococcus multilocularis tumor protein p63 0.034 0.4095 0.4095
Echinococcus multilocularis protein dispatched 1 0.0048 0.0479 0.0479
Loa Loa (eye worm) hypothetical protein 0.0037 0.0339 0.0844
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0339 0.1121
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0405 0.1026
Loa Loa (eye worm) hypothetical protein 0.0018 0.0098 0.0179
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0173 1
Schistosoma mansoni patched 1 0.0042 0.0405 0.1339
Echinococcus multilocularis mitogen activated protein kinase 0.0051 0.0513 0.0513
Trypanosoma brucei protein kinase, putative 0.0051 0.0513 0.138
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0253 0.3021 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0499 0.1289
Brugia malayi hypothetical protein 0.0304 0.365 1
Loa Loa (eye worm) hypothetical protein 0.0304 0.365 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0112 0.5
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0173 1
Brugia malayi MAP kinase sur-1 0.0051 0.0513 0.1269
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0326 0.108
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0173 1
Schistosoma mansoni hypothetical protein 0.0048 0.0479 0.1587
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0339 0.1121
Schistosoma mansoni hypothetical protein 0.0034 0.0303 0.1002
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0214 0.0499
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.0074 0.0074
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0253 0.3021 1
Schistosoma mansoni hypothetical protein 0.0036 0.0326 0.108
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0112 1
Trichomonas vaginalis CMGC family protein kinase 0.0051 0.0513 0.1699
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0339 0.078
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0051 0.0513 1
Echinococcus granulosus expressed conserved protein 0.0093 0.1032 0.2519
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0112 0.037
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0112 0.037
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0098 0.8782
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0099 0.1106 0.2966
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0051 0.0513 0.138
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.004 0.004
Giardia lamblia Rrm3p helicase 0.0253 0.3021 1
Brugia malayi CHE-14 protein 0.0042 0.0405 0.0966
Echinococcus multilocularis survival motor neuron protein 1 0.0238 0.2829 0.2829
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0173 1
Onchocerca volvulus 0.0304 0.365 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0112 0.037
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0099 0.1106 0.3662
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0173 0.021

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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