Detailed information for compound 406249

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1882.66 | Formula: C97H86Cl2N8O28
  • H donors: 20 H acceptors: 21 LogP: 3.5 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](Oc2cc(O)cc3c2c2cc(ccc2O)[C@H]2NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(Oc7cc4cc(c7O[C@@H]4OC(C(=O)O)C([C@@H](C4NCc4ccc(cc4)c4ccccc4)O)O)Oc4ccc([C@H](C(C(=O)N[C@@H]3C(=O)O)NC2=O)O)cc4Cl)cc6)NC(=O)[C@@H](c2cc(Oc3cc5c(Cl)c(c3)O)c(O)cc2)N(Cc2ccc(cc2)c2ccccc2)C)[C@H]([C@H]([C@@H]1O)O)O
  • InChi: 1S/C97H86Cl2N8O28/c1-107(41-45-14-20-49(21-15-45)47-10-6-3-7-11-47)79-51-23-28-63(111)66(33-51)130-56-38-59(72(99)64(112)39-56)75-91(122)103-74-53-34-68(129-55-25-16-43(17-26-55)30-61(88(119)104-75)101-93(79)124)86(134-96-78(82(115)84(117)87(135-96)95(127)128)100-40-44-12-18-48(19-13-44)46-8-4-2-5-9-46)69(35-53)131-65-29-24-52(32-60(65)98)80(113)77-92(123)105-76(94(125)126)58-36-54(109)37-67(132-97-85(118)83(116)81(114)70(42-108)133-97)71(58)57-31-50(22-27-62(57)110)73(89(120)106-77)102-90(74)121/h2-29,31-39,61,70,73-85,87,96-97,100,108-118H,30,40-42H2,1H3,(H,101,124)(H,102,121)(H,103,122)(H,104,119)(H,105,123)(H,106,120)(H,125,126)(H,127,128)/t61-,70-,73-,74-,75+,76+,77?,78?,79-,80-,81-,82-,83+,84?,85+,87?,96-,97+/m1/s1
  • InChiKey: DREDOQIGEKIKFB-QFYQKOAESA-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
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0649 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.002 0.002
Brugia malayi sodium-independent organic anion transporter family protein 0.0027 0.0046 0.0046
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0313 0.5
Brugia malayi hypothetical protein 0.0228 0.3823 0.3823
Echinococcus granulosus geminin 0.0164 0.2609 0.6364
Schistosoma mansoni steroid hormone receptor ad4bp 0.0046 0.041 0.0825
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0046 0.041 0.1
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.0014 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0046 0.041 0.041
Brugia malayi photoreceptor-specific nuclear receptor 0.0046 0.041 0.041
Brugia malayi hypothetical protein 0.0027 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0026 0.0029 0.0029
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.2165 0.4357
Loa Loa (eye worm) hypothetical protein 0.0046 0.041 0.041
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0046 0.041 0.041
Echinococcus multilocularis musashi 0.0026 0.0029 0.0059
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0192 0.0469
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0046 0.041 0.0825
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.2165 0.2165
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0059 0.0649 0.0649
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0046 0.041 0.0825
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0046 0.041 0.041
Brugia malayi Nuclear hormone receptor-like 1 0.0255 0.4318 0.4318
Schistosoma mansoni hypothetical protein 0.0047 0.0414 0.0833
Brugia malayi hypothetical protein 0.0035 0.0192 0.0192
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0046 0.041 0.9893
Schistosoma mansoni organic anion transporter 0.0027 0.0046 0.0092
Brugia malayi Nuclear hormone receptor-like 1 0.0255 0.4318 0.4318
Onchocerca volvulus Putative organic anion transporter 0.0027 0.0046 0.043
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0248 0.5
Schistosoma mansoni lamin 0.0026 0.0029 0.0059
Schistosoma mansoni aryl hydrocarbon receptor 0.0047 0.0422 0.0849
Schistosoma mansoni single-minded 0.0047 0.0422 0.0849
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0046 0.041 0.041
Echinococcus multilocularis ecdysone induced protein 78C 0.0046 0.041 0.0825
Onchocerca volvulus 0.0047 0.0414 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0046 0.041 0.0825
Onchocerca volvulus Putative organic anion transporter 0.0027 0.0046 0.043
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0046 0.041 0.0825
Brugia malayi prostaglandin transporter 0.0027 0.0046 0.0046
Loa Loa (eye worm) hypoxia-induced factor 1 0.0145 0.2267 0.2267
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0046 0.041 0.0825
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0046 0.041 0.041
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0046 0.041 0.1
Loa Loa (eye worm) hypothetical protein 0.0046 0.041 0.041
Onchocerca volvulus 0.0027 0.0046 0.043
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0046 0.041 0.041
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0414 0.0414
Schistosoma mansoni hypothetical protein 0.0035 0.0192 0.0387
Brugia malayi ecdysteroid receptor 0.0046 0.041 0.041
Brugia malayi steroid hormone receptor 0.0046 0.041 0.041
Loa Loa (eye worm) acetyltransferase 0.014 0.2165 0.2165
Echinococcus multilocularis transfer RNA-Lys 0.0035 0.0193 0.0388
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0046
Brugia malayi nuclear hormone receptor 0.0046 0.041 0.041
Echinococcus granulosus ecdysone induced protein 78C 0.0046 0.041 0.1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0046 0.041 0.041
Echinococcus multilocularis survival motor neuron protein 1 0.0228 0.3823 0.7693
Onchocerca volvulus 0.0027 0.0046 0.043
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0313 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0046 0.041 0.041
Onchocerca volvulus 0.0027 0.0046 0.043
Onchocerca volvulus Bile acid receptor homolog 0.0046 0.041 0.9893
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0059 0.0649 1
Brugia malayi hypoxia-induced factor 1 0.0145 0.2267 0.2267
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0192 0.0387
Brugia malayi nuclear receptor NHR-88 0.0046 0.041 0.041
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0649 0.1307
Brugia malayi intermediate filament protein 0.0026 0.0029 0.0029
Loa Loa (eye worm) steroid hormone receptor 0.0046 0.041 0.041
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0046 0.041 0.041
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0046
Echinococcus multilocularis thyroid hormone receptor alpha 0.029 0.4969 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0046
Brugia malayi sodium-independent organic anion transporter family protein 0.0027 0.0046 0.0046
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0255 0.4318 0.4318
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0046 0.041 0.041
Brugia malayi PAS domain containing protein 0.0047 0.0422 0.0422
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0046 0.041 0.1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0029 0.0029
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0059 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0046
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0243 0.41 0.8251
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0027 0.0046 0.0092
Loa Loa (eye worm) hypothetical protein 0.0046 0.041 0.041
Echinococcus granulosus lamin 0.0026 0.0029 0.0071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0046 0.041 0.041
Loa Loa (eye worm) hypothetical protein 0.0046 0.041 0.041
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0046
Schistosoma mansoni survival motor neuron protein 0.0047 0.0414 0.0833
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0046
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0046 0.041 0.041
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0243 0.41 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.2092 0.5102
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.2165 0.4357
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0027 0.0046 0.0111
Schistosoma mansoni lamin 0.0026 0.0029 0.0059
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0046 0.041 0.0825
Onchocerca volvulus 0.0027 0.0046 0.043
Brugia malayi hypothetical protein 0.0158 0.2496 0.2496
Trypanosoma cruzi MFS transporter, putative 0.0027 0.0046 0.5
Schistosoma mansoni nuclear hormone receptor 0.0046 0.041 0.0825
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0046 0.041 0.0825
Echinococcus granulosus intermediate filament protein 0.0026 0.0029 0.0071
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0046 0.041 0.1
Schistosoma mansoni thyroid hormone receptor 0.029 0.4969 1
Echinococcus multilocularis FTZ F1 alpha 0.0046 0.041 0.0825
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0046 0.041 0.041
Onchocerca volvulus Putative organic anion transporter 0.0027 0.0046 0.043
Onchocerca volvulus Protein ultraspiracle homolog 0.0046 0.041 0.9893
Loa Loa (eye worm) hypothetical protein 0.0158 0.2496 0.2496
Echinococcus multilocularis lamin dm0 0.0026 0.0029 0.0059
Brugia malayi bHLH-PAS transcription factor 0.0035 0.0193 0.0193
Brugia malayi sodium-independent organic anion transporter family protein 0.0027 0.0046 0.0046
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0248 0.5
Schistosoma mansoni thyroid hormone receptor 0.029 0.4969 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.041 0.041
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0046 0.041 0.0825
Schistosoma mansoni RAR-like nuclear receptor 0.0046 0.041 0.0825
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0313 1
Loa Loa (eye worm) hypothetical protein 0.0558 1 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0029 0.0029
Echinococcus granulosus single minded 2 0.0035 0.0193 0.047
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0046 0.041 0.1
Onchocerca volvulus 0.0027 0.0046 0.043
Brugia malayi Steroid receptor seven-up type 2 0.0046 0.041 0.041
Echinococcus multilocularis geminin 0.0164 0.2609 0.5251
Onchocerca volvulus 0.0046 0.041 0.9893
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0052 0.051 0.051
Loa Loa (eye worm) hypothetical protein 0.0228 0.3823 0.3823
Loa Loa (eye worm) hypothetical protein 0.0252 0.4268 0.4268
Onchocerca volvulus 0.0035 0.0193 0.425
Loa Loa (eye worm) hypothetical protein 0.0046 0.041 0.041
Schistosoma mansoni intermediate filament proteins 0.0026 0.0029 0.0059
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0046 0.041 0.041
Echinococcus granulosus survival motor neuron protein 1 0.0228 0.3823 0.9324
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0046 0.041 0.041
Schistosoma mansoni coup transcription factor 0.0046 0.041 0.0825
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0046 0.041 0.041
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0248 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0313 0.0762
Brugia malayi Nuclear hormone receptor-like 1 0.0277 0.4728 0.4728
Brugia malayi Cytochrome P450 family protein 0.0025 0.0014 0.0014
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0313 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0029 0.0029
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0046 0.041 0.0825
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0027 0.0046 0.0046
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0059 0.0649 0.1584
Echinococcus granulosus Solute carrier organic anion transporter family 0.0027 0.0046 0.0111
Loa Loa (eye worm) hypothetical protein 0.0027 0.0046 0.0046
Echinococcus multilocularis lamin 0.0026 0.0029 0.0059
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0046 0.041 0.041
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0059 0.0649 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.041 0.041
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0046 0.041 0.0825
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0046 0.041 0.041
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0313 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0046 0.041 0.0825
Schistosoma mansoni organic anion transporter 0.0027 0.0046 0.0092
Brugia malayi hypothetical protein 0.0027 0.0046 0.0046
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0046 0.041 0.041
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0046 0.041 0.1
Schistosoma mansoni hypothetical protein 0.0164 0.2609 0.5251
Echinococcus granulosus lamin dm0 0.0026 0.0029 0.0071
Schistosoma mansoni hypothetical protein 0.0243 0.41 0.8251
Schistosoma mansoni hypothetical protein 0.0164 0.2609 0.5251
Echinococcus granulosus FTZ F1 alpha 0.0046 0.041 0.1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0046 0.041 0.0825
Schistosoma mansoni retinoic acid receptor RXR 0.0046 0.041 0.0825
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0046 0.041 0.1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0059 0.0649 0.1307
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0192 0.0387
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0027 0.0046 0.0092
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0046 0.041 0.041
Loa Loa (eye worm) hypothetical protein 0.0046 0.041 0.041

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.5 mg l-1 Minimum inhibitory concentration against methicillin-sensitive Staphylococcus aureus in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) = 0.5 mg l-1 Minimum inhibitory concentration against methicillin-resistant Staphylococcus aureus in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) = 0.5 mg l-1 Minimum inhibitory concentration against methicillin-sensitive Staphylococcus epidermidis in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) = 0.5 mg l-1 Minimum inhibitory concentration against vancomycin-sensitive Enterococcus faecalis in the presence of 30% bovine serum (n=3) (range = 0.25 ChEMBL. 15993054
MIC (functional) = 0.5 mg l-1 Minimum inhibitory concentration against vancomycin-sensitive Enterococcus faecium in the presence of 30% bovine serum(n=1) ChEMBL. 15993054
MIC (functional) = 4 mg l-1 Minimum inhibitory concentration against methicillin-resistant Staphylococcus epidermidis in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) = 16 mg l-1 Minimum inhibitory concentration against vancomycin-A Enterococcus faecalis in the presence of 30% bovine serum (n=4) (range = 1 ChEMBL. 15993054
MIC (functional) = 64 mg l-1 Minimum inhibitory concentration against Staphylococcus haemolyticus in the presence of 30% bovine serum ChEMBL. 15993054
MIC (functional) > 128 mg l-1 Minimum inhibitory concentration against vancomycin-A Enterococcus faecium in the presence of 30% bovine serum (n=1) (range = 4 ChEMBL. 15993054

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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