Detailed information for compound 1081295

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 742.968 | Formula: C38H58N6O7S
  • H donors: 4 H acceptors: 7 LogP: 4.41 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@H]1N(C[C@H]2[C@@H]1C2(C)C)C(=O)[C@H](C1Cc2c(C1)cccc2)NC(=O)N[C@@H](C(C)(C)C)CN(S(=O)(=O)CC)C
  • InChi: 1S/C38H58N6O7S/c1-10-15-27(32(45)34(47)39-18-11-2)40-33(46)31-29-26(38(29,7)8)21-44(31)35(48)30(25-19-23-16-13-14-17-24(23)20-25)42-36(49)41-28(37(4,5)6)22-43(9)52(50,51)12-3/h11,13-14,16-17,25-31H,2,10,12,15,18-22H2,1,3-9H3,(H,39,47)(H,40,46)(H2,41,42,49)/t26-,27?,28+,29-,30-,31-/m0/s1
  • InChiKey: SRQOOUBKKOXKOK-GBDBXWBLSA-N  

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 aldo keto reductase family 1 member B4 0.0134 0.3248 0.3294
Trichomonas vaginalis rotamase, putative 0.0037 0.0029 0.009
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0134 0.3248 0.7192
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0134 0.3248 0.3294
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.1011 0.2195
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0047 0.0366 0.0366
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0134 0.3248 0.3294
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0039 0.0081 0.0115
Trichomonas vaginalis aldo-keto reductase, putative 0.0039 0.0081 0.0249
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Onchocerca volvulus 0.0134 0.3248 1
Mycobacterium ulcerans oxidoreductase 0.0134 0.3248 0.6867
Plasmodium falciparum aldo-keto reductase, putative 0.0039 0.0081 0.5
Trypanosoma brucei aldo-keto reductase, putative 0.0134 0.3248 0.3248
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0057 0.0057
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0039 0.0081 0.0249
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0442 0.0922
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0057 0.0177
Onchocerca volvulus 0.0134 0.3248 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1011 0.1005
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0077 0.0107
Onchocerca volvulus 0.0134 0.3248 1
Brugia malayi beta-lactamase 0.0039 0.0077 0.0107
Loa Loa (eye worm) oxidoreductase 0.0134 0.3248 0.3294
Trypanosoma brucei hypothetical protein, conserved 0.0039 0.0077 0.0077
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0097 0.1999 0.4403
Trichomonas vaginalis aldo/keto reductase, putative 0.0134 0.3248 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0057 0.0029
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1011 0.1005
Mycobacterium ulcerans hypothetical protein 0.0039 0.0081 0.0008
Plasmodium vivax aldehyde reductase, putative 0.0039 0.0081 1
Schistosoma mansoni pol-related 0.0134 0.3248 0.3294
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0134 0.3248 0.3248
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0248 0.7017 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0047 0.0366 0.0366
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0077 0.0238
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0039 0.0081 0.0053
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Giardia lamblia Aldose reductase 0.0134 0.3248 0.5
Echinococcus multilocularis aldo keto reductase 0.0134 0.3248 0.3294
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Onchocerca volvulus 0.0134 0.3248 1
Echinococcus multilocularis aldo keto reductase 0.0134 0.3248 0.3294
Mycobacterium tuberculosis Probable oxidoreductase 0.0134 0.3248 0.4568
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0057 0.0029
Mycobacterium tuberculosis Conserved hypothetical protein 0.0178 0.4694 0.6653
Schistosoma mansoni hypothetical protein 0.0331 0.98 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0134 0.3248 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0077 0.0049
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.4504 0.458
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0057 0.0177
Toxoplasma gondii hypothetical protein 0.0054 0.0598 0.184
Schistosoma mansoni aldo-keto reductase 0.0134 0.3248 0.3294
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.016 0.4095 0.4095
Brugia malayi RNA, U transporter 1 0.0088 0.1722 0.3784
Trypanosoma cruzi aldo-keto reductase 0.0134 0.3248 0.3248
Onchocerca volvulus 0.0134 0.3248 1
Mycobacterium ulcerans hypothetical protein 0.0178 0.4694 1
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0081 0.0249
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0134 0.3248 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0057 0.0177
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0134 0.3248 0.3294
Echinococcus granulosus aldo keto reductase 0.0134 0.3248 0.3294
Schistosoma mansoni alpha-glucosidase 0.0148 0.3708 0.3765
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0134 0.3248 0.3294
Leishmania major hypothetical protein, conserved 0.0039 0.0077 0.0077
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0057 0.0177
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0057 0.0177
Echinococcus granulosus aldehyde reductase 0.0095 0.1956 0.1972
Trichomonas vaginalis aldo/keto reductase, putative 0.0134 0.3248 1
Schistosoma mansoni potassium channel beta 0.0039 0.0081 0.0053
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0057 0.0177
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0442 0.0922
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0134 0.3248 0.7192
Echinococcus multilocularis lysosomal alpha glucosidase 0.0172 0.4504 0.458
Loa Loa (eye worm) beta-lactamase 0.0039 0.0077 0.0049
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0039 0.0081 0.0249
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0047 0.0366 0.0366
Trypanosoma brucei glucosidase, putative 0.0038 0.0057 0.0057
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Giardia lamblia Aldose reductase 0.0134 0.3248 0.5
Echinococcus multilocularis voltage gated potassium channel subunit 0.0039 0.0081 0.0053
Echinococcus multilocularis aldo keto reductase 0.0134 0.3248 0.3294
Leishmania major aldo-keto reductase-like protein 0.0134 0.3248 0.3248
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0039 0.0081 0.0081
Schistosoma mansoni hypothetical protein 0.0169 0.4406 0.4479
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0057 0.0177
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.016 0.4095 0.4095
Echinococcus granulosus snurportin 1 0.0331 0.98 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0134 0.3248 1
Mycobacterium tuberculosis Conserved protein 0.0039 0.0081 0.0005
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0134 0.3248 0.3248
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0057 0.0057
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0039 0.0081 0.0249
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0057 0.0029
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0337 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0029 0.009
Echinococcus granulosus aldo keto reductase 0.0134 0.3248 0.3294
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.1999 0.2016
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0442 0.0422
Mycobacterium leprae Conserved hypothetical protein 0.0095 0.1956 0.5927
Loa Loa (eye worm) TAR-binding protein 0.0067 0.1011 0.1005
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Onchocerca volvulus 0.0099 0.2094 0.6363
Trichomonas vaginalis aldo-keto reductase, putative 0.0039 0.0081 0.0249
Loa Loa (eye worm) oxidoreductase 0.0134 0.3248 0.3294
Schistosoma mansoni hypothetical protein 0.0169 0.4406 0.4479
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0337 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1011 0.1005
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0057 0.0177
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1999 0.2016
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.016 0.4095 0.4095
Loa Loa (eye worm) hypothetical protein 0.0039 0.0077 0.0049
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0077 0.0049
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.1011 0.1005
Loa Loa (eye worm) oxidoreductase 0.0134 0.3248 0.3294
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0077 0.0238
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0134 0.3248 0.3294
Echinococcus multilocularis aldehyde reductase 0.0095 0.1956 0.1972
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.1999 0.2016
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0057 0.0177
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0097 0.1999 0.2016
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0077 0.0077
Toxoplasma gondii aldo-keto reductase 0.0039 0.0081 0.0249
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0077 0.0238
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0097 0.1999 0.2016
Entamoeba histolytica aldose reductase, putative 0.0134 0.3248 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Schistosoma mansoni alpha glucosidase 0.0038 0.0057 0.0029
Loa Loa (eye worm) oxidoreductase 0.0134 0.3248 0.3294
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0058 0.0711 0.0711
Loa Loa (eye worm) hypothetical protein 0.005 0.0442 0.0422
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1011 0.1005
Entamoeba histolytica aldose reductase, putative 0.0134 0.3248 1
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0077 0.0238
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Loa Loa (eye worm) hypothetical protein 0.0039 0.0077 0.0049
Trypanosoma cruzi aldo/keto reductase, putative 0.0134 0.3248 0.3248
Trypanosoma brucei prostaglandin f synthase 0.0134 0.3248 0.3248
Entamoeba histolytica aldose reductase, putative 0.0134 0.3248 1
Brugia malayi NADH-dependent xylose reductase 0.0039 0.0081 0.0115
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1999 0.2016
Echinococcus multilocularis geminin 0.0169 0.4406 0.4479
Echinococcus granulosus voltage gated potassium channel subunit 0.0039 0.0081 0.0053
Trypanosoma cruzi aldo/keto reductase, putative 0.0039 0.0081 0.0081
Loa Loa (eye worm) hypothetical protein 0.0039 0.0077 0.0049
Trypanosoma brucei aldo/keto reductase, putative 0.0039 0.0081 0.0081
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0134 0.3248 0.3294
Loa Loa (eye worm) hypothetical protein 0.0039 0.0077 0.0049
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Brugia malayi beta-lactamase family protein 0.0039 0.0077 0.0107
Loa Loa (eye worm) RNA binding protein 0.0067 0.1011 0.1005
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0337 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0077 0.0049
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0077 0.0049
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Trypanosoma cruzi hypothetical protein, conserved 0.0039 0.0077 0.0077
Echinococcus multilocularis aldo keto reductase 0.0134 0.3248 0.3294
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0057 0.0063
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0134 0.3248 0.7192
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0057 0.0177
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0097 0.1999 0.2016
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0057 0.0177
Echinococcus granulosus hypothetical protein 0.0134 0.3248 0.3294
Echinococcus granulosus geminin 0.0169 0.4406 0.4479
Echinococcus multilocularis snurportin 1 0.0331 0.98 1
Mycobacterium leprae Possible oxidoreductase 0.0039 0.0081 0.0011
Echinococcus granulosus tar DNA binding protein 0.0067 0.1011 0.1005
Entamoeba histolytica alcohol dehydrogenase, putative 0.0039 0.0081 0.0249
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0134 0.3248 0.3294
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0172 0.4504 0.458
Schistosoma mansoni aldo-keto reductase 0.0134 0.3248 0.3294
Echinococcus multilocularis tar DNA binding protein 0.0067 0.1011 0.1005
Schistosoma mansoni tar DNA-binding protein 0.0067 0.1011 0.1005
Plasmodium falciparum aldehyde reductase, putative 0.0039 0.0081 0.5
Brugia malayi TAR-binding protein 0.0067 0.1011 0.2195
Loa Loa (eye worm) hypothetical protein 0.0134 0.3248 0.3294
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0134 0.3248 0.7192
Loa Loa (eye worm) oxidoreductase 0.0134 0.3248 0.3294
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Brugia malayi RNA binding protein 0.0067 0.1011 0.2195
Echinococcus granulosus aldo keto reductase 0.0134 0.3248 0.3294
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0077 0.0049
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0097 0.1999 0.2016
Leishmania major prostaglandin f synthase, putative 0.0134 0.3248 0.3248
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0134 0.3248 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0077 0.0049
Onchocerca volvulus 0.0039 0.0081 0.0011
Toxoplasma gondii ABC1 family protein 0.0039 0.0077 0.0238
Entamoeba histolytica alcohol dehydrogenase, putative 0.0039 0.0081 0.0249
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Brugia malayi Glycosyl hydrolases family 31 protein 0.0172 0.4504 1
Toxoplasma gondii aldose reductase, putative 0.0134 0.3248 1
Brugia malayi beta-lactamase family protein 0.0039 0.0077 0.0107
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Trichomonas vaginalis esterase, putative 0.0039 0.0077 0.0238
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0134 0.3248 0.3294
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0077 0.0238
Schistosoma mansoni alpha-glucosidase 0.0148 0.3708 0.3765
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0039 0.0081 0.0053
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0057 0.0177
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0134 0.3248 1
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0057 0.0057
Trichomonas vaginalis aldo-keto reductase, putative 0.0134 0.3248 1
Onchocerca volvulus 0.0134 0.3248 1
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0331 0.98 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0134 0.3248 0.3294
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0047 0.0366 0.0366
Loa Loa (eye worm) hypothetical protein 0.0039 0.0077 0.0049
Trichomonas vaginalis aldo-keto reductase, putative 0.0039 0.0081 0.0249
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0039 0.0081 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0172 0.4504 0.458

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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