Detailed information for compound 1527369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2573.77 | Formula: C111H173N35O36
  • H donors: 40 H acceptors: 35 LogP: -13.68 Rotable bonds: 109
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(=O)O)CO)CCC(=O)O)[C@H](CC)C)CO)CO)CC(C)C)CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1ccc(c(c1)C(=O)O)c1c2ccc(=O)cc2oc2c1ccc(c2)O)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)C)CCC(=O)O
  • InChi: 1S/C111H173N35O36/c1-8-54(6)86(104(177)139-72(33-36-82(156)157)98(171)142-75(49-147)101(174)141-74(48-83(158)159)100(173)145-85(53(4)5)106(180)181)146-103(176)77(51-149)144-102(175)76(50-148)143-99(172)73(44-52(2)3)140-95(168)64(19-10-12-38-113)132-90(163)63(18-9-11-37-112)133-96(169)70(31-34-80(152)153)130-87(160)55(7)129-89(162)65(20-13-39-124-107(114)115)134-92(165)68(23-16-42-127-110(120)121)137-97(170)71(32-35-81(154)155)138-94(167)69(24-17-43-128-111(122)123)136-93(166)67(22-15-41-126-109(118)119)135-91(164)66(21-14-40-125-108(116)117)131-88(161)56-25-28-59(62(45-56)105(178)179)84-60-29-26-57(150)46-78(60)182-79-47-58(151)27-30-61(79)84/h25-30,45-47,52-55,63-77,85-86,147-150H,8-24,31-44,48-51,112-113H2,1-7H3,(H,129,162)(H,130,160)(H,131,161)(H,132,163)(H,133,169)(H,134,165)(H,135,164)(H,136,166)(H,137,170)(H,138,167)(H,139,177)(H,140,168)(H,141,174)(H,142,171)(H,143,172)(H,144,175)(H,145,173)(H,146,176)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,178,179)(H,180,181)(H4,114,115,124)(H4,116,117,125)(H4,118,119,126)(H4,120,121,127)(H4,122,123,128)/t54-,55-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,85-,86-/m0/s1
  • InChiKey: OANJFMDZFUHISE-DZMMRRJFSA-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 Basic leucine zipper (bZIP) transcription 0.0035 0.1287 0.1157
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0554 0.0774
Echinococcus multilocularis lamin 0.0026 0.0749 0.061
Echinococcus multilocularis FTZ F1 alpha 0.0021 0.0412 0.0268
Echinococcus granulosus lamin dm0 0.0026 0.0749 0.061
Loa Loa (eye worm) hypothetical protein 0.0028 0.0879 0.1229
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.0412 0.0268
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0412 0.0576
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7156 0.7114
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0749 0.1046
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.4846 0.4768
Schistosoma mansoni lamin 0.0026 0.0749 0.061
Onchocerca volvulus Alhambra homolog 0.0028 0.0879 1
Brugia malayi nuclear hormone receptor 0.0021 0.0412 0.0576
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.4846 0.4768
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.0412 0.0576
Brugia malayi steroid hormone receptor 0.0021 0.0412 0.0576
Schistosoma mansoni intermediate filament proteins 0.0026 0.0749 0.061
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.0412 0.0268
Brugia malayi ecdysteroid receptor 0.0021 0.0412 0.0576
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0554 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0412 0.0576
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1287 0.1157
Brugia malayi Bromodomain containing protein 0.0028 0.0879 0.1229
Schistosoma mansoni coup transcription factor 0.0021 0.0412 0.0268
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0412 0.0576
Schistosoma mansoni lamin 0.0026 0.0749 0.061
Brugia malayi nuclear receptor NHR-88 0.0021 0.0412 0.0576
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0554 1
Schistosoma mansoni hypothetical protein 0.0036 0.1321 0.1191
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0195 0.139
Brugia malayi RNA binding protein 0.0131 0.7156 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.0147 0.0206
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0021 0.0412 0.0268
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.0147 0.0206
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7156 0.7114
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0879 0.1229
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0554 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0412 0.0576
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.1246 0.1741
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.0412 0.0268
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7156 0.7114
Echinococcus multilocularis tar DNA binding protein 0.0131 0.7156 0.7114
Loa Loa (eye worm) hypothetical protein 0.0023 0.0554 0.0774
Entamoeba histolytica hypothetical protein 0.0035 0.1287 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0412 0.0576
Brugia malayi PHD-finger family protein 0.0028 0.0879 0.1229
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0554 0.0774
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.0412 0.0576
Plasmodium falciparum phd finger protein, putative 0.0028 0.0879 1
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0412 0.0268
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0412 0.0268
Schistosoma mansoni jumonji domain containing protein 0.0074 0.3672 0.3577
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0412 0.0576
Echinococcus multilocularis thyroid hormone receptor alpha 0.0021 0.0412 0.0268
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0554 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0195 0.0273
Schistosoma mansoni hypothetical protein 0.0177 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.0412 0.0268
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.0412 0.0268
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0554 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.0412 0.0268
Schistosoma mansoni hypothetical protein 0.0177 1 1
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0879 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0879 0.0743
Echinococcus multilocularis geminin 0.0177 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.0412 0.0268
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0554 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.2332 0.3259
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0195 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0554 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.0412 0.0576
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.0412 0.0268
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0412 0.0576
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.2736 0.3823
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.0412 0.0268
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0412 0.0576
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0554 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.0147 0.0206
Loa Loa (eye worm) hypothetical protein 0.0017 0.0195 0.0273
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0879 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.0412 0.0268
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7156 0.7114
Loa Loa (eye worm) hypothetical protein 0.0021 0.0412 0.0576
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.1246 0.1115
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.0412 0.0268
Loa Loa (eye worm) hypothetical protein 0.0052 0.2332 0.3259
Loa Loa (eye worm) hypothetical protein 0.0036 0.1321 0.1846
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0554 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.0412 0.0268
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0412 0.0268
Schistosoma mansoni hypothetical protein 0.0035 0.1287 0.1157
Loa Loa (eye worm) TAR-binding protein 0.0131 0.7156 1
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0412 0.0268
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.0412 0.0576
Echinococcus granulosus lamin 0.0026 0.0749 0.061
Toxoplasma gondii PHD-finger domain-containing protein 0.0028 0.0879 0.5
Echinococcus multilocularis peregrin 0.0028 0.0879 0.0743
Echinococcus granulosus intermediate filament protein 0.0026 0.0749 0.061
Loa Loa (eye worm) hypothetical protein 0.0021 0.0412 0.0576
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.1246 0.1115
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0131 0.7156 1
Onchocerca volvulus 0.0026 0.0749 0.7204
Onchocerca volvulus 0.0026 0.0749 0.7204
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0412 0.0576
Schistosoma mansoni tar DNA-binding protein 0.0131 0.7156 0.7114
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.0412 0.0576
Loa Loa (eye worm) hypothetical protein 0.0021 0.0412 0.0576
Entamoeba histolytica hypothetical protein 0.0035 0.1287 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0719 0.1005
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0749 0.1046
Loa Loa (eye worm) hypothetical protein 0.0017 0.0195 0.0273
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1287 0.1157
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.2332 0.3259
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.0412 0.0576
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.0412 0.0576
Schistosoma mansoni hypothetical protein 0.0028 0.0879 0.0743
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.0412 0.0268
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0021 0.0412 0.0268
Brugia malayi RNA recognition motif domain containing protein 0.0131 0.7156 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0554 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0412 0.0576
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.1246 0.1115
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0879 0.0743
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0412 0.0576
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0554 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0412 0.0576
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0412 0.0268
Echinococcus multilocularis jumonji domain containing protein 0.004 0.1562 0.1436
Loa Loa (eye worm) hypothetical protein 0.0021 0.0412 0.0576
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0554 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0749 0.1046
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0554 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.2332 0.3259
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0879 0.0743
Brugia malayi Latrophilin receptor protein 2 0.0017 0.0147 0.0206
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0554 0.0774
Echinococcus multilocularis musashi 0.0026 0.0749 0.061
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0412 0.0268
Onchocerca volvulus 0.0023 0.0554 0.3036
Loa Loa (eye worm) hypothetical protein 0.0021 0.0412 0.0576
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.1246 0.1115
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0412 0.0576
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.0412 0.0576
Loa Loa (eye worm) hypothetical protein 0.0021 0.0412 0.0576
Entamoeba histolytica hypothetical protein 0.0035 0.1287 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0021 0.0412 0.0576
Brugia malayi jmjC domain containing protein 0.0034 0.1246 0.1741
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0554 0.5
Loa Loa (eye worm) RNA binding protein 0.0131 0.7156 1
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.0412 0.0268
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0412 0.0576
Loa Loa (eye worm) hypothetical protein 0.0023 0.0554 0.0774
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.1321 0.1846
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0412 0.0576
Echinococcus multilocularis lamin dm0 0.0026 0.0749 0.061
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0412 0.0576
Echinococcus granulosus jumonji domain containing protein 0.004 0.1562 0.1436
Giardia lamblia PHD finger protein 15 0.0028 0.0879 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0554 0.0774
Echinococcus granulosus tar DNA binding protein 0.0131 0.7156 0.7114
Entamoeba histolytica hypothetical protein 0.0035 0.1287 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0.0412 0.0268
Loa Loa (eye worm) hypothetical protein 0.0049 0.2125 0.2969
Brugia malayi intermediate filament protein 0.0026 0.0749 0.1046
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.0412 0.0576
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0412 0.0268
Brugia malayi jmjC domain containing protein 0.0093 0.4846 0.6771
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.0412 0.0268
Loa Loa (eye worm) hypothetical protein 0.0017 0.0195 0.0273
Mycobacterium ulcerans hypothetical protein 0.0023 0.0554 1
Echinococcus granulosus peregrin 0.0028 0.0879 0.0743
Loa Loa (eye worm) hypothetical protein 0.0017 0.0195 0.0273
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0749 0.1046
Brugia malayi TAR-binding protein 0.0131 0.7156 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0412 0.0268
Echinococcus granulosus FTZ F1 alpha 0.0021 0.0412 0.0268
Brugia malayi hypothetical protein 0.0035 0.1287 0.1799
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.0412 0.0268

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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