Detailed information for compound 507053

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1269.31 | Formula: C56H77N8NaO22S
  • H donors: 15 H acceptors: 20 LogP: 0.5 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCCCCOc1ccc2c(c1)ccc(c2)C(=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(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.[Na+]
  • InChi: 1S/C56H78N8O22S.Na/c1-4-5-6-7-8-9-10-11-18-85-34-16-14-29-19-32(13-12-30(29)20-34)49(74)58-35-23-39(69)52(77)62-54(79)45-46(71)27(2)25-64(45)56(81)43(38(68)24-41(57)70)60-53(78)44(48(73)47(72)31-15-17-37(67)40(21-31)86-87(82,83)84)61-51(76)36-22-33(66)26-63(36)55(80)42(28(3)65)59-50(35)75;/h12-17,19-21,27-28,33,35-36,38-39,42-48,52,65-69,71-73,77H,4-11,18,22-26H2,1-3H3,(H2,57,70)(H,58,74)(H,59,75)(H,60,78)(H,61,76)(H,62,79)(H,82,83,84);/q;+1/p-1/t27-,28+,33+,35+,36-,38+,39+,42?,43-,44-,45-,46-,47-,48-,52+;/m0./s1
  • InChiKey: GNJMLJHOVAWPGV-CROQQBSMSA-M  


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
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3327 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0063 0.014 0.0504
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0063 0.014 0.1762
Trypanosoma cruzi fatty acid desaturase, putative 0.1302 0.3882 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0023 0.0019 0.0148
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0023 0.0019 0.0062
Loa Loa (eye worm) hypothetical protein 0.0018 0.0005 0.0015
Brugia malayi ecdysteroid receptor 0.0023 0.0019 0.0062
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0019 0.0062
Loa Loa (eye worm) fatty acid desaturase 0.0272 0.0771 0.252
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0023 0.0019 0.0148
Echinococcus multilocularis histone acetyltransferase MYST2 0.0063 0.014 0.0504
Brugia malayi Fatty acid desaturase family protein 0.0272 0.0771 0.252
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0023 0.0019 0.0062
Loa Loa (eye worm) MBCTL1 0.0063 0.014 0.0457
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0019 0.0186
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.011 0.0392
Schistosoma mansoni nuclear hormone receptor 0.0023 0.0019 0.0148
Brugia malayi nuclear receptor NHR-88 0.0023 0.0019 0.0062
Trypanosoma brucei fatty acid desaturase, putative 0.1302 0.3882 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0005 0.0015
Loa Loa (eye worm) hypothetical protein 0.0272 0.0771 0.252
Brugia malayi nuclear hormone receptor 0.0023 0.0019 0.0062
Trypanosoma brucei delta-6 fatty acid desaturase, putative 0.0272 0.0771 0.1987
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0272 0.0771 0.1987
Trypanosoma brucei cytochrome b5-dependent oleate desaturase 0.0272 0.0771 0.1987
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0023 0.0019 0.0186
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0218 0.0608 0.2252
Loa Loa (eye worm) CYP4Cod1 0.0017 0.0000013781 0.0000045041
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0272 0.0771 0.2859
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0117 0.1164
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Onchocerca volvulus 0.0272 0.0771 0.1948
Loa Loa (eye worm) fatty acid desaturase 0.0272 0.0771 0.252
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0023 0.0019 0.0062
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0055 0.0117 0.0253
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0019 0.0053
Trypanosoma brucei sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Echinococcus granulosus polycomb protein SCMH1 0.0055 0.0117 0.146
Schistosoma mansoni hypothetical protein 0.004 0.0069 0.0668
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0023 0.0019 0.0053
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0272 0.0771 0.0771
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.011 0.1093
Schistosoma mansoni hypothetical protein 0.0337 0.0966 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.011 0.1093
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0023 0.0019 0.0148
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Leishmania major fatty acid desaturase, putative 0.0272 0.0771 0.1987
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Loa Loa (eye worm) hypothetical protein 0.0031 0.0042 0.0138
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0023 0.0019 0.0053
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0023 0.0019 0.0062
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0000013781 0.0000045041
Trypanosoma cruzi fatty acid desaturase, putative 0.103 0.306 0.7883
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.3327 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0019 0.0062
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Brugia malayi mbt repeat family protein 0.0055 0.0117 0.0381
Loa Loa (eye worm) mbt repeat family protein 0.0055 0.0117 0.0381
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0023 0.0019 0.0062
Toxoplasma gondii sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein 0.0272 0.0771 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0044 0.0143
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0023 0.0019 0.0062
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0044 0.0143
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0023 0.0019 0.0148
Mycobacterium ulcerans transmembrane alkane 1-monooxygenase AlkB 0.0272 0.0771 0.0771
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3_2 0.0272 0.0771 0.0771
Brugia malayi intermediate filament protein 0.0031 0.0044 0.0143
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0023 0.0019 0.0186
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0381
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.011 0.1093
Echinococcus granulosus SAM and MBT domain containing protein 0.0055 0.0117 0.146
Echinococcus granulosus FTZ F1 alpha 0.0023 0.0019 0.0186
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0023 0.0019 0.0062
Loa Loa (eye worm) hypothetical protein 0.0058 0.0124 0.0406
Trypanosoma cruzi fatty acid desaturase, putative 0.0272 0.0771 0.1987
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0023 0.0019 0.0148
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0005 0.0015
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0044 0.0143
Trypanosoma cruzi fatty acid desaturase, putative 0.103 0.306 0.7883
Echinococcus multilocularis FTZ F1 alpha 0.0023 0.0019 0.0053
Schistosoma mansoni coup transcription factor 0.0023 0.0019 0.0148
Echinococcus granulosus Sphingolipid delta4 desaturase DES1 0.0272 0.0771 1
Brugia malayi Delta5 fatty acid desaturase 0.0272 0.0771 0.252
Mycobacterium ulcerans hypothetical protein 0.0272 0.0771 0.0771
Echinococcus granulosus lamin dm0 0.0031 0.0044 0.0512
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0023 0.0019 0.0186
Loa Loa (eye worm) hypothetical protein 0.0063 0.014 0.0457
Onchocerca volvulus 0.0055 0.0117 0.0253
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.3327 1 1
Mycobacterium ulcerans linoleoyl-CoA desaturase, DesA3 0.0272 0.0771 0.0771
Brugia malayi Nuclear hormone receptor-like 1 0.0023 0.0019 0.0062
Trypanosoma cruzi sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Mycobacterium ulcerans hypothetical protein 0.0272 0.0771 0.0771
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0069 0.0225
Echinococcus multilocularis Peptidase M, neutral zinc metallopeptidases, zinc binding site 0.0272 0.0771 0.2859
Schistosoma mansoni retinoic acid receptor RXR 0.0023 0.0019 0.0148
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0906 0.2686 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0023 0.0019 0.0062
Schistosoma mansoni myelin transcription factor 1 myt1 0.0063 0.014 0.1405
Trypanosoma cruzi fatty acid desaturase, putative 0.0272 0.0771 0.1987
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0019 0.0062
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0023 0.0019 0.0062
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0000013781 0.0000045041
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0124 0.0406
Onchocerca volvulus 0.0031 0.0044 0.0065
Schistosoma mansoni intermediate filament proteins 0.0031 0.0044 0.0408
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0124 0.0406
Mycobacterium ulcerans electron transfer protein FdxB 0.0272 0.0771 0.0771
Echinococcus granulosus histone acetyltransferase MYST2 0.0063 0.014 0.1762
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0044 0.0143
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.011 0.0359
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0218 0.0608 0.7875
Loa Loa (eye worm) steroid hormone receptor 0.0023 0.0019 0.0062
Echinococcus multilocularis ecdysone induced protein 78C 0.0023 0.0019 0.0053
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0019 0.0148
Leishmania major fatty-acid desaturase, putative 0.1302 0.3882 1
Schistosoma mansoni thyroid hormone receptor 0.0023 0.0019 0.0148
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0063 0.014 0.0457
Brugia malayi acyl-CoA desaturase 0.103 0.306 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0023 0.0019 0.0148
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.3327 1 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0023 0.0019 0.0186
Echinococcus granulosus intermediate filament protein 0.0031 0.0044 0.0512
Leishmania major fatty acid desaturase, putative 0.0272 0.0771 0.1987
Echinococcus multilocularis SAM and MBT domain containing protein 0.0055 0.0117 0.0417
Onchocerca volvulus 0.1302 0.3882 1
Echinococcus multilocularis lamin dm0 0.0031 0.0044 0.0146
Brugia malayi Fatty acid desaturase family protein 0.0272 0.0771 0.252
Echinococcus granulosus lamin 0.0031 0.0044 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0023 0.0019 0.0062
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0023 0.0019 0.0062
Leishmania major fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative 0.0272 0.0771 0.1987
Loa Loa (eye worm) FAT-3 protein 0.0272 0.0771 0.252
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0023 0.0019 0.0186
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0124 0.0406
Schistosoma mansoni steroid hormone receptor ad4bp 0.0023 0.0019 0.0148
Echinococcus multilocularis Fatty acid desaturase, type 1 0.0272 0.0771 0.2859
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.011 0.0359
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0023 0.0019 0.0186
Schistosoma mansoni RAR-like nuclear receptor 0.0023 0.0019 0.0148
Schistosoma mansoni lamin 0.0031 0.0044 0.0408
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.011 0.1371
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.3327 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0023 0.0019 0.0053
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0023 0.0019 0.0062
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.011 0.0392
Leishmania major delta-5 fatty acid desaturase 0.0272 0.0771 0.1987
Schistosoma mansoni lamin 0.0031 0.0044 0.0408
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3327 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.103 0.306 1
Onchocerca volvulus 0.1302 0.3882 1
Echinococcus multilocularis polycomb protein SCMH1 0.0055 0.0117 0.0417
Echinococcus granulosus Fatty acid desaturase type 1 0.0272 0.0771 1
Brugia malayi mbt repeat family protein 0.0055 0.0117 0.0381
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0023 0.0019 0.0062
Leishmania major delta-12 fatty acid desaturase 0.0272 0.0771 0.1987
Brugia malayi steroid hormone receptor 0.0023 0.0019 0.0062
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0005 0.0015
Brugia malayi photoreceptor-specific nuclear receptor 0.0023 0.0019 0.0062
Trypanosoma cruzi delta-4 fatty acid desaturase, putative 0.0272 0.0771 0.1987
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0023 0.0019 0.0053
Brugia malayi Cytochrome P450 family protein 0.0017 0.0000013781 0.0000045041
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Onchocerca volvulus 0.0031 0.0044 0.0065
Trypanosoma cruzi cytochrome b5-dependent oleate desaturase 0.0272 0.0771 0.1987
Echinococcus granulosus ecdysone induced protein 78C 0.0023 0.0019 0.0186
Echinococcus multilocularis thyroid hormone receptor alpha 0.0023 0.0019 0.0053
Leishmania major stearic acid desaturase, putative 0.1302 0.3882 1
Echinococcus multilocularis lamin 0.0031 0.0044 0.0146
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Schistosoma mansoni fatty acid desaturase 0.0272 0.0771 0.7974
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0023 0.0019 0.0062
Trypanosoma brucei delta-4 fatty acid desaturase 0.0272 0.0771 0.1987
Leishmania major delta-4 fatty acid desaturase 0.0272 0.0771 0.1987
Echinococcus multilocularis musashi 0.0031 0.0044 0.0146
Schistosoma mansoni sex comb on midleg homolog 0.0055 0.0117 0.1164
Brugia malayi Cytochrome P450 family protein 0.0017 0.0000013781 0.0000045041
Leishmania major delta-6 fatty acid desaturase 0.0272 0.0771 0.1987
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.3327 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0023 0.0019 0.0062
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0055 0.0117 0.1164
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0023 0.0019 0.0053
Loa Loa (eye worm) hypothetical protein 0.004 0.0069 0.0225
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0023 0.0019 0.0062
Entamoeba histolytica fatty acid elongase, putative 0.0432 0.1255 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0023 0.0019 0.0062
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0023 0.0019 0.0062
Loa Loa (eye worm) hypothetical protein 0.0023 0.0019 0.0062
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.011 0.1371

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.015 ug ml-1 Antifungal activity against Aspergillus fumigatus FP1305 ChEMBL. 18207736
LC50 (ADMET) = 0.75 mg/ml Effect on hemolysis in red blood cells (unknown origin) ChEMBL. 18207736
MIC (functional) = 0.2 ug ml-1 Antifungal activity against Candida albicans FP633 ChEMBL. 18207736
MIC (functional) = 0.2 ug ml-1 Antifungal activity against Candida albicans FP633 ChEMBL. 18207736

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

1 literature reference was collected for this gene.

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