Detailed information for compound 1516894

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 891.939 | Formula: C36H57N7O17S
  • H donors: 13 H acceptors: 15 LogP: -3.14 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)O)CCC[C@H](C(=O)O)NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)C)C)NC(=O)C
  • InChi: 1S/C36H57N7O17S/c1-15(37-31(50)16(2)59-29-27(38-17(3)45)35(57)60-22(13-44)28(29)48)30(49)41-20(34(55)56)11-12-25(47)40-19(33(53)54)8-6-7-18(32(51)52)39-24(46)10-5-4-9-23-26-21(14-61-23)42-36(58)43-26/h15-16,18-23,26-29,35,44,48,57H,4-14H2,1-3H3,(H,37,50)(H,38,45)(H,39,46)(H,40,47)(H,41,49)(H,51,52)(H,53,54)(H,55,56)(H2,42,43,58)/t15-,16+,18+,19-,20+,21-,22+,23-,26-,27+,28+,29+,35?/m0/s1
  • InChiKey: IVRNEHXPLRLNLP-MNNCBUFFSA-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
Loa Loa (eye worm) hypothetical protein 0.0036 0.0029 0.0029
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0108 0.0166 0.0439
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0043 0.0043 0.0843
Leishmania major cytochrome p450-like protein 0.0043 0.0043 0.0843
Echinococcus multilocularis leukotriene A 4 hydrolase 0.1979 0.37 1
Echinococcus granulosus cytochrome P450 2K1 0.0043 0.0043 0.0106
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0105 0.016 0.9553
Trypanosoma brucei Aminopeptidase M1, putative 0.0105 0.016 0.9553
Brugia malayi hypothetical protein 0.0105 0.016 0.0152
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0032 0.0076
Trypanosoma cruzi aminopeptidase, putative 0.0105 0.016 0.9553
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0043 0.0043 0.0968
Brugia malayi serine/threonine-protein kinase plk-2 0.0108 0.0166 0.0158
Toxoplasma gondii aminopeptidase N, putative 0.0105 0.016 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0004 0.001
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0105 0.016 0.9553
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0043 0.0043 0.0968
Echinococcus granulosus aminopeptidase N 0.0105 0.016 0.0423
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Loa Loa (eye worm) thioredoxin reductase 0.0038 0.0032 0.0032
Toxoplasma gondii cytochrome p450 superfamily protein 0.0043 0.0043 0.083
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0079 0.011 0.5769
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0166 1
Schistosoma mansoni hypothetical protein 0.0043 0.0043 0.0116
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0105 0.016 0.0432
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0105 0.016 0.9553
Leishmania major trypanothione reductase 0.0038 0.0032 0.0055
Mycobacterium ulcerans aminopeptidase N PepN 0.0105 0.016 1
Echinococcus multilocularis aminopeptidase N 0.0105 0.016 0.0423
Mycobacterium tuberculosis Probable dehydrogenase 0.0086 0.0123 0.8342
Brugia malayi Peptidase family M1 containing protein 0.0105 0.016 0.0152
Brugia malayi TATA binding protein associated factor 0.0105 0.016 0.0152
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0043 0.0043 0.0843
Loa Loa (eye worm) cytochrome P450 family protein 0.0079 0.011 0.011
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0105 0.016 0.0432
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0043 0.0043 0.0968
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0105 0.016 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0105 0.016 0.0423
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.006 0.0153
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0105 0.016 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0043 0.0043 0.0968
Brugia malayi Cytochrome P450 family protein 0.0079 0.011 0.0102
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0037 0.0032 0.0085
Loa Loa (eye worm) hypothetical protein 0.0105 0.016 0.016
Loa Loa (eye worm) TATA binding protein associated factor 0.0105 0.016 0.016
Brugia malayi Cytochrome P450 family protein 0.0079 0.011 0.0102
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0108 0.0166 0.0166
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0029 0.0068
Echinococcus multilocularis 0.0043 0.0043 0.0106
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0062 0.2301
Schistosoma mansoni cytochrome P450 0.0043 0.0043 0.0116
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0166 1
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0043 0.0043 0.0968
Brugia malayi Cytochrome P450 family protein 0.0121 0.019 0.0182
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0043 0.0043 0.0843
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0095 0.0142 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0043 0.0043 0.0968
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.0073 0.0189
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0043 0.0043 0.0968
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0086 0.0123 0.8342
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.0073 0.0189
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0086 0.0123 0.8342
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0029 0.0068
Loa Loa (eye worm) hypothetical protein 0.0105 0.016 0.016
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.006 0.0163
Loa Loa (eye worm) hypothetical protein 0.0038 0.0033 0.0033
Trypanosoma brucei aminopeptidase, putative 0.0105 0.016 0.9553
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0043 0.0043 0.0968
Brugia malayi Bromodomain containing protein 0.0038 0.0033 0.0025
Brugia malayi Peptidase family M1 containing protein 0.0105 0.016 0.0152
Echinococcus granulosus ubiquitin specific protease 41 0.0037 0.0032 0.0076
Loa Loa (eye worm) peptidase family M1 containing protein 0.0105 0.016 0.016
Trypanosoma cruzi polo-like protein kinase, putative 0.0108 0.0166 1
Loa Loa (eye worm) CYP4Cod1 0.0079 0.011 0.011
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.006 0.0153
Giardia lamblia Kinase, PLK 0.0108 0.0166 1
Leishmania major cytochrome p450-like protein 0.0043 0.0043 0.0843
Loa Loa (eye worm) glutathione reductase 0.0038 0.0032 0.0032
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Schistosoma mansoni aminopeptidase A (M01 family) 0.0105 0.016 0.0432
Loa Loa (eye worm) cytochrome P450 family protein 0.0121 0.019 0.019
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0095 0.0142 1
Brugia malayi Cytochrome P450 family protein 0.0043 0.0043 0.0035
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0105 0.016 1
Trypanosoma brucei trypanothione reductase 0.0038 0.0032 0.0055
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0105 0.016 0.9553
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.006 0.0163
Trypanosoma cruzi cytochrome P450, putative 0.0079 0.011 0.5868
Loa Loa (eye worm) aminopeptidase N 0.0105 0.016 0.016
Onchocerca volvulus Serine\/threonine kinase homolog 0.0108 0.0166 1
Echinococcus multilocularis ubiquitin specific protease 41 0.0037 0.0032 0.0076
Loa Loa (eye worm) hypothetical protein 0.0041 0.0038 0.0038
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0108 0.0166 0.0439
Entamoeba histolytica aminopeptidase, putative 0.0105 0.016 0.9553
Trypanosoma cruzi puromycin-sensitive aminopeptidase-like protein, putative 0.0105 0.016 0.9553
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0043 0.0043 0.0968
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0043 0.0043 0.0843
Trypanosoma cruzi aminopeptidase, putative 0.0105 0.016 0.9553
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.006 0.006
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0105 0.016 0.9553
Schistosoma mansoni bromodomain containing protein 0.0063 0.008 0.0217
Trypanosoma brucei Aminopeptidase M1, putative 0.0105 0.016 0.9553
Trypanosoma cruzi Aminopeptidase M1, putative 0.0105 0.016 0.9553
Loa Loa (eye worm) hypothetical protein 0.0042 0.0041 0.0041
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0043 0.0043 0.0968
Brugia malayi hypothetical protein 0.0105 0.016 0.0152
Schistosoma mansoni kinase 0.0055 0.0065 0.0176
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0105 0.016 0.9553
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0086 0.0123 0.8342
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0105 0.016 0.9553
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0108 0.0166 1
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0166 1
Brugia malayi glutathione reductase 0.0038 0.0032 0.0024
Trichomonas vaginalis CAMK family protein kinase 0.0054 0.0062 0.2301
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0032 0.0076
Brugia malayi hypothetical protein 0.091 0.168 0.1674
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.006 0.0153
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.006 0.0163
Mycobacterium ulcerans aminopeptidase N PepN 0.0105 0.016 1
Leishmania major puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0105 0.016 0.9553
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Trypanosoma brucei polo-like protein kinase 0.0108 0.0166 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0105 0.016 0.9553
Toxoplasma gondii aminopeptidase N protein 0.0105 0.016 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0038 0.0033 0.008
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0105 0.016 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0043 0.0043 0.0968
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0043 0.0043 0.0968
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0032 0.0076
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0086 0.0123 0.8342
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Loa Loa (eye worm) cytochrome P450 0.0043 0.0043 0.0043
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0037 0.0032 0.0085
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0037 0.0032 0.0024
Loa Loa (eye worm) leukotriene A4 hydrolase 0.1979 0.37 0.37
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.006 0.0052
Leishmania major cytochrome p450-like protein 0.0079 0.011 0.5868
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0086 0.0123 0.8165
Loa Loa (eye worm) hypothetical protein 0.0105 0.016 0.016
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.006 0.0153
Echinococcus granulosus leukotriene A 4 hydrolase 0.1979 0.37 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0043 0.0043 0.0968
Brugia malayi cytochrome P450 0.0043 0.0043 0.0035
Mycobacterium tuberculosis Probable oxidoreductase 0.0095 0.0142 1
Trypanosoma cruzi trypanothione reductase, putative 0.0038 0.0032 0.0055
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0105 0.016 0.9553
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0043 0.0043 0.0968
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0166 1
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0166 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0095 0.0142 1
Toxoplasma gondii aminopeptidase n, putative 0.0105 0.016 1
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0166 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0094 0.0094
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0043 0.0043 0.0968
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0043 0.0043 0.0968
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0105 0.016 0.0423
Brugia malayi Thioredoxin reductase 0.0038 0.0032 0.0024
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0043 0.0043 0.0843
Schistosoma mansoni serine/threonine protein kinase 0.0108 0.0166 0.0448
Brugia malayi Peptidase family M1 containing protein 0.0105 0.016 0.0152
Brugia malayi Bromodomain containing protein 0.0075 0.0102 0.0094
Trichomonas vaginalis CAMK family protein kinase 0.0108 0.0166 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0105 0.016 0.0432
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0043 0.0043 0.0968
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0032 0.0076
Entamoeba histolytica serine/threonine protein kinase, putative 0.0108 0.0166 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0043 0.0043 0.0968
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0105 0.016 0.9553
Trypanosoma cruzi cytochrome P450, putative 0.0079 0.011 0.5868
Mycobacterium tuberculosis Probable reductase 0.0086 0.0123 0.8342
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.1979 0.37 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0105 0.016 0.9553
Echinococcus multilocularis thioredoxin glutathione reductase 0.0038 0.0033 0.008
Loa Loa (eye worm) hypothetical protein 0.0037 0.0032 0.0032
Trypanosoma brucei cytochrome P450, putative 0.0079 0.011 0.5868
Loa Loa (eye worm) cytochrome P450 family protein 0.0079 0.011 0.011
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0043 0.0043 0.0968
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0043 0.0043 0.0968
Trypanosoma cruzi polo-like protein kinase, putative 0.0108 0.0166 1

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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