Detailed information for compound 1136704

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1175.3 | Formula: C51H82N8O21S
  • H donors: 16 H acceptors: 20 LogP: 0.52 Rotable bonds: 25
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](O)NC(=O)[C@@H]2[C@@H](O)[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(c(c1)OS(=O)(=O)O)O)O)O)[C@@H](CC(=O)N)O)C
  • InChi: 1S/C51H82N8O21S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-37(66)53-30-22-34(64)47(72)57-49(74)41-42(67)26(2)24-59(41)51(76)39(33(63)23-36(52)65)55-48(73)40(44(69)43(68)28-18-19-32(62)35(20-28)80-81(77,78)79)56-46(71)31-21-29(61)25-58(31)50(75)38(27(3)60)54-45(30)70/h18-20,26-27,29-31,33-34,38-44,47,60-64,67-69,72H,4-17,21-25H2,1-3H3,(H2,52,65)(H,53,66)(H,54,70)(H,55,73)(H,56,71)(H,57,74)(H,77,78,79)/t26-,27+,29+,30-,31-,33+,34+,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1
  • InChiKey: KAPLTEIQCKDUAT-WAULFNKYSA-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 multilocularis cathepsin L cysteine protease 0.002 0.0234 0.0252
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.002 0.0031
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.5262 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0047 0.1725 0.1725
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1899 0.2885
Schistosoma mansoni chromobox protein 0.0082 0.3658 0.3658
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0023 0.0421 0.0473
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2499 0.2499
Loa Loa (eye worm) cysteine protease 0.002 0.0234 0.0325
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0029 0.0733 0.0841
Brugia malayi CHD4 protein 0.0019 0.018 0.0273
Brugia malayi jmjC domain containing protein 0.0113 0.5328 0.8093
Loa Loa (eye worm) hypothetical protein 0.002 0.0234 0.0325
Entamoeba histolytica hypothetical protein 0.0043 0.1478 0.2475
Loa Loa (eye worm) hypothetical protein 0.0034 0.103 0.1538
Echinococcus multilocularis geminin 0.0171 0.8494 1
Trypanosoma cruzi cysteine peptidase, putative 0.0075 0.3278 0.6054
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.002
Loa Loa (eye worm) hypothetical protein 0.0017 0.0059 0.0058
Trichomonas vaginalis chromobox protein, putative 0.0082 0.3658 0.681
Schistosoma mansoni jumonji/arid domain-containing protein 0.0047 0.1725 0.1725
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0023 0.0425 0.0381
Schistosoma mansoni cathepsin F (C01 family) 0.002 0.0234 0.0234
Trypanosoma cruzi cysteine peptidase, putative 0.0075 0.3278 0.6054
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0112 0.5262 0.7986
Loa Loa (eye worm) hypothetical protein 0.0136 0.6584 1
Echinococcus granulosus cpg binding protein 0.0099 0.4557 0.5354
Leishmania major cathepsin L-like protease 0.0075 0.3278 0.6054
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.2499 0.2631
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0016 0.0051 0.0036
Brugia malayi Cathepsin L-like precursor 0.002 0.0234 0.0355
Loa Loa (eye worm) hypothetical protein 0.0059 0.2384 0.3602
Brugia malayi hypothetical protein 0.0136 0.6584 1
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.5262 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.005 0.1869 0.2839
Brugia malayi PHD-finger family protein 0.0034 0.1037 0.1575
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1478 0.1721
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.5617 0.8527
Loa Loa (eye worm) CHromoDomain protein family member 0.0019 0.018 0.0243
Plasmodium falciparum phd finger protein, putative 0.0034 0.1037 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0309 0.015
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0309 0.015
Loa Loa (eye worm) heterochromatin protein 1 0.0082 0.3658 0.5543
Brugia malayi Latrophilin receptor protein 2 0.0016 0.002 0.0031
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0035 0.1047 0.1618
Schistosoma mansoni chromobox protein 0.0082 0.3658 0.3658
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.002
Echinococcus multilocularis cathepsin l cysteine peptidase 0.002 0.0234 0.0252
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.5262 1
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.5262 1
Brugia malayi Papain family cysteine protease containing protein 0.002 0.0234 0.0355
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0025 0.051 0.0549
Echinococcus granulosus cathepsin L cysteine proteinase 0.002 0.0234 0.0252
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.1677 0.2871
Onchocerca volvulus Huntingtin homolog 0.0136 0.6584 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0309 0.015
Trichomonas vaginalis helicase, putative 0.0021 0.0309 0.015
Echinococcus granulosus PHD finger protein rhinoceros 0.0034 0.1037 0.12
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0112 0.5262 0.6186
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.0019 0.018 0.0188
Echinococcus multilocularis chromobox protein 1 0.0082 0.3658 0.4293
Onchocerca volvulus Huntingtin homolog 0.0136 0.6584 1
Schistosoma mansoni hypothetical protein 0.0171 0.8494 0.8494
Echinococcus granulosus chromobox protein 1 0.0082 0.3658 0.4293
Echinococcus granulosus lysine specific demethylase 5A 0.0047 0.1725 0.2012
Entamoeba histolytica hypothetical protein 0.0043 0.1478 0.2475
Schistosoma mansoni kinase 0.0057 0.2256 0.2256
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1899 0.2863
Schistosoma mansoni jumonji domain containing protein 0.009 0.4058 0.4058
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.2499 0.2925
Loa Loa (eye worm) hypothetical protein 0.0046 0.1677 0.2525
Schistosoma mansoni cpg binding protein 0.0093 0.4265 0.4265
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.2499 0.2925
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0309 0.015
Loa Loa (eye worm) hypothetical protein 0.005 0.1899 0.2863
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1478 0.1721
Plasmodium vivax vivapain-2 0.002 0.0234 0.1618
Brugia malayi Heterochromatin protein 1 0.0082 0.3658 0.5556
Leishmania major cathepsin L-like protease 0.0075 0.3278 0.6054
Onchocerca volvulus 0.002 0.0234 0.0355
Brugia malayi CXXC zinc finger family protein 0.0093 0.4265 0.6479
Loa Loa (eye worm) histone methyltransferase 0.0029 0.0733 0.1086
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0034 0.1038 0.1038
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.2176 0.3862
Trichomonas vaginalis conserved hypothetical protein 0.0046 0.1677 0.2871
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0112 0.5262 0.6186
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0035 0.1047 0.1618
Echinococcus granulosus cathepsin l1 0.002 0.0234 0.0252
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0069 0.292 0.5342
Echinococcus multilocularis jumonji domain containing protein 0.0048 0.1775 0.2071
Onchocerca volvulus Cathepsin L homolog 0.002 0.0234 0.0355
Onchocerca volvulus 0.002 0.0234 0.0355
Loa Loa (eye worm) hypothetical protein 0.0034 0.1037 0.1549
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.002
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1478 0.1478
Trichomonas vaginalis conserved hypothetical protein 0.0025 0.051 0.0549
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0939 0.1404
Trichomonas vaginalis CAMK family protein kinase 0.0055 0.2176 0.3862
Entamoeba histolytica hypothetical protein 0.0043 0.1478 0.2475
Echinococcus multilocularis cysteine protease 0.002 0.0234 0.0252
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0023 0.0421 0.0473
Loa Loa (eye worm) fibroinase 0.002 0.0234 0.0325
Onchocerca volvulus 0.002 0.0234 0.0355
Trypanosoma brucei polo-like protein kinase 0.0112 0.5262 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0046 0.1677 0.2548
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0035 0.1047 0.1618
Brugia malayi jmjC domain containing protein 0.0047 0.1725 0.262
Onchocerca volvulus 0.002 0.0234 0.0355
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0309 0.015
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0113 0.5328 0.6264
Loa Loa (eye worm) papain family cysteine protease containing protein 0.002 0.0234 0.0325
Echinococcus granulosus jumonji domain containing protein 0.0048 0.1775 0.2071
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.2499 0.4504
Loa Loa (eye worm) hypothetical protein 0.0136 0.6584 1
Plasmodium vivax vivapain-2 0.002 0.0234 0.1618
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0029 0.0733 0.0841
Trichomonas vaginalis chromobox protein, putative 0.0082 0.3658 0.681
Echinococcus multilocularis chromobox protein 1 0.0082 0.3658 0.4293
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.0019 0.018 0.0188
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0309 0.015
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.5262 1
Brugia malayi Cathepsin L-like precursor 0.002 0.0234 0.0355
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.5262 1
Schistosoma mansoni hypothetical protein 0.0043 0.1478 0.1478
Brugia malayi Cathepsin L-like precursor 0.002 0.0234 0.0355
Trypanosoma cruzi major cysteine proteinase, putative 0.0059 0.2394 0.4297
Loa Loa (eye worm) ctsf protein 0.002 0.0234 0.0325
Brugia malayi serine/threonine-protein kinase plk-2 0.0112 0.5262 0.7992
Brugia malayi MH2 domain containing protein 0.0118 0.5617 0.8531
Brugia malayi hypothetical protein 0.0043 0.1478 0.2245
Brugia malayi chromobox protein homolog 3 0.0046 0.1677 0.2548
Trypanosoma cruzi cruzipain precursor, putative 0.0075 0.3278 0.6054
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0309 0.015
Onchocerca volvulus Cathepsin F homolog 0.002 0.0234 0.0355
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2499 0.5
Onchocerca volvulus 0.002 0.0234 0.0355
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2499 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.8494 0.8494
Loa Loa (eye worm) PHD-finger family protein 0.0034 0.1037 0.1549
Onchocerca volvulus 0.002 0.0234 0.0355
Plasmodium falciparum cysteine proteinase falcipain 2b 0.002 0.0234 0.1618
Onchocerca volvulus 0.0093 0.4265 0.6479
Brugia malayi Cathepsin L-like precursor 0.002 0.0234 0.0355
Plasmodium falciparum cysteine proteinase falcipain 3 0.002 0.0234 0.1618
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0113 0.5328 0.6264
Schistosoma mansoni cathepsin F (C01 family) 0.002 0.0234 0.0234
Onchocerca volvulus Cathepsin L homolog 0.002 0.0234 0.0355
Echinococcus granulosus peregrin 0.0034 0.1037 0.12
Trypanosoma cruzi cysteine peptidase, putative 0.0075 0.3278 0.6054
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.3045 0.4609
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1899 0.2885
Trichomonas vaginalis chromobox protein, putative 0.005 0.1869 0.3252
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0112 0.5262 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.1037 0.0933
Brugia malayi Bromodomain containing protein 0.0034 0.1037 0.1575
Echinococcus multilocularis PHD finger protein rhinoceros 0.0034 0.1037 0.12
Echinococcus granulosus mixed lineage leukemia protein mll 0.0023 0.0421 0.0473
Entamoeba histolytica serine/threonine protein kinase, putative 0.0112 0.5262 1
Schistosoma mansoni cpg binding protein 0.0099 0.4557 0.4557
Echinococcus granulosus geminin 0.0171 0.8494 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0309 0.015
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.5617 0.8527
Loa Loa (eye worm) CXXC zinc finger family protein 0.0093 0.4265 0.6468
Trypanosoma cruzi polo-like protein kinase, putative 0.0112 0.5262 1
Echinococcus multilocularis cathepsin L cysteine protease 0.002 0.0234 0.0252
Plasmodium vivax hypothetical protein, conserved 0.0034 0.1037 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.1131 0.1693
Brugia malayi PHD-finger family protein 0.0017 0.0059 0.0089
Trichomonas vaginalis chromobox protein, putative 0.005 0.1869 0.3252
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0034 0.1037 0.1037
Toxoplasma gondii PHD-finger domain-containing protein 0.0034 0.1037 0.0933
Echinococcus multilocularis peregrin 0.0034 0.1037 0.12
Schistosoma mansoni hypothetical protein 0.0016 0.002 0.002
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.2499 0.5
Leishmania major cathepsin L-like protease 0.0075 0.3278 0.6054
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.2499 0.5
Onchocerca volvulus 0.0036 0.1131 0.1718
Echinococcus multilocularis cathepsin l cysteine peptidase 0.002 0.0234 0.0252
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0035 0.1047 0.1618
Onchocerca volvulus 0.002 0.0234 0.0355
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0023 0.0421 0.0473
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0035 0.1047 0.1618
Onchocerca volvulus Serine\/threonine kinase homolog 0.0112 0.5262 0.7992
Plasmodium falciparum cysteine proteinase falcipain 2a 0.002 0.0234 0.1618
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.2499 0.2499
Loa Loa (eye worm) jmjC domain-containing protein 0.0047 0.1725 0.2598
Entamoeba histolytica hypothetical protein 0.0043 0.1478 0.2475
Brugia malayi Cathepsin L-like precursor 0.002 0.0234 0.0355
Echinococcus granulosus cathepsin l cysteine peptidase 0.002 0.0234 0.0252
Trichomonas vaginalis CAMK family protein kinase 0.0112 0.5262 1
Schistosoma mansoni hypothetical protein 0.0034 0.103 0.103
Toxoplasma gondii histone lysine methyltransferase SET1 0.0177 0.8841 1
Schistosoma mansoni chromodomain helicase DNA binding protein 0.0019 0.018 0.018
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0035 0.1047 0.1618
Schistosoma mansoni serine/threonine protein kinase 0.0112 0.5262 0.5262
Echinococcus multilocularis cpg binding protein 0.0099 0.4557 0.5354
Echinococcus granulosus chromobox protein 1 0.0082 0.3658 0.4293
Echinococcus multilocularis lysine specific demethylase 5A 0.0042 0.1434 0.1668
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.002 0.0234 0.0325
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0035 0.1047 0.1618
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.103 0.1564
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0939 0.1404
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0035 0.1047 0.1618
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0016 0.0051 0.0036
Schistosoma mansoni hypothetical protein 0.0034 0.1037 0.1037
Brugia malayi F/Y-rich N-terminus family protein 0.004 0.1329 0.2019
Trypanosoma cruzi polo-like protein kinase, putative 0.0112 0.5262 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0309 0.015
Onchocerca volvulus Alhambra homolog 0.0034 0.1037 0.1575
Schistosoma mansoni cpg binding protein 0.0099 0.4557 0.4557
Echinococcus multilocularis cysteine protease 0.002 0.0234 0.0252
Giardia lamblia Kinase, PLK 0.0112 0.5262 1
Brugia malayi Cathepsin L-like precursor 0.002 0.0234 0.0355

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 1.1 ug ml-1 In vivo effective dose for antifungal activity on sc administration in female mice infected with 2.5*10e6 cells/mL of Candida albicans at day 10 ChEMBL. 11212120
ED50 (functional) = 2.9 ug ml-1 In vivo effective dose for antifungal activity on sc administration in female mice infected with 2.5*10e6 cells/mL of Candida albicans at day 14 ChEMBL. 11212120
IC50 (functional) = 0.004 ug ml-1 In vitro antifungal activity against Candida albicans FP582 at 37 degrees C for 22h ChEMBL. 11212120
IC50 (functional) = 0.018 ug ml-1 In vitro antifungal activity against Candida albicans FP629 at 37 degrees C for 22h ChEMBL. 11212120
IC50 (functional) = 0.018 ug ml-1 In vitro antifungal activity against Candida albicans FP633 at 37 degrees C for 22h ChEMBL. 11212120
IC50 (functional) = 0.025 ug ml-1 In vitro antifungal activity against Candida albicans FP578 at 37 degrees C for 22h ChEMBL. 11212120
IC50 (functional) = 0.7 ug ml-1 Compound was tested for inhibitory activity against 1,3-beta-glucan synthase from Candida albicans 6406 ChEMBL. 11212120
IC50 (functional) > 2.5 ug ml-1 In vitro antifungal activity against Cryptococcus neoformans YC203 at 30 degrees C for 48 hr ChEMBL. 11212120
LC30 (functional) = 160 Lytic concentration for hemolytic activity in human by akaishi method ChEMBL. 11212120
MLC (functional) = 31 Minimum lytic concentration that lysed red blood cells in mouse ChEMBL. 11212120
MLC (functional) = 31 Minimum lytic concentration that lysed red blood cells in human ChEMBL. 11212120

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans ChEMBL23 11212120
Cryptococcus neoformans ChEMBL23 11212120

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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