Detailed information for compound 1793050

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1547.89 | Formula: C71H122N26O13
  • H donors: 23 H acceptors: 13 LogP: -4.08 Rotable bonds: 69
    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)N[C@@H](C(=O)O)C)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)C)Cc1ccccc1)Cc1ccccc1)C(C)C)CC(C)C)NC(=O)[C@@H](CCCCN)N
  • InChi: 1S/C71H122N26O13/c1-40(2)37-52(94-62(104)47(26-14-16-32-73)90-57(99)46(74)25-13-15-31-72)65(107)97-55(41(3)4)66(108)96-54(39-45-23-11-8-12-24-45)64(106)95-53(38-44-21-9-7-10-22-44)63(105)87-42(5)56(98)89-49(28-18-34-84-69(77)78)59(101)92-51(30-20-36-86-71(81)82)61(103)93-50(29-19-35-85-70(79)80)60(102)91-48(27-17-33-83-68(75)76)58(100)88-43(6)67(109)110/h7-12,21-24,40-43,46-55H,13-20,25-39,72-74H2,1-6H3,(H,87,105)(H,88,100)(H,89,98)(H,90,99)(H,91,102)(H,92,101)(H,93,103)(H,94,104)(H,95,106)(H,96,108)(H,97,107)(H,109,110)(H4,75,76,83)(H4,77,78,84)(H4,79,80,85)(H4,81,82,86)/t42-,43-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-/m1/s1
  • InChiKey: ZCLFOJXUWXDVPT-YSSPPYOFSA-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 granulosus voltage gated potassium channel 0.0011 0.0063 0.1137
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0063 0.1028
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0038 0.0551 0.5
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0038 0.0551 0.5
Loa Loa (eye worm) retinol dehydrogenase 12 0.0038 0.0551 1
Onchocerca volvulus 0.0038 0.0551 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.0547 0.9926
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0011 0.0068 0.1241
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0038 0.0551 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0068 0.1241
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0016 0.0153 0.2779
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0011 0.0063 0.1137
Loa Loa (eye worm) hypothetical protein 0.0011 0.0068 0.1241
Loa Loa (eye worm) hypothetical protein 0.0011 0.0068 0.1241
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0038 0.0551 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0135 0.2444
Trypanosoma brucei pteridine reductase 1 0.0038 0.0551 0.5
Echinococcus granulosus Immunoglobulin 0.0011 0.0068 0.1241
Loa Loa (eye worm) hypothetical protein 0.0038 0.0551 1
Schistosoma mansoni cell adhesion molecule 0.0015 0.0135 0.2209
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.0547 0.9926
Plasmodium falciparum enoyl-acyl carrier reductase 0.0567 1 1
Echinococcus multilocularis Immunoglobulin 0.0011 0.0068 0.1241
Loa Loa (eye worm) oxidoreductase 0.0038 0.0551 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0038 0.0551 0.5
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0038 0.0551 1
Schistosoma mansoni nephrin 0.0011 0.0068 0.1122
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.0153 0.2779
Brugia malayi Fibronectin type III domain containing protein 0.0011 0.0068 0.1241
Echinococcus granulosus twitchin 0.0011 0.0068 0.1241
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0502 0.0502
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0567 1 1
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0038 0.0551 0.904
Echinococcus granulosus neuroglian 0.0011 0.0068 0.1241
Loa Loa (eye worm) hypothetical protein 0.0033 0.0457 0.8292
Echinococcus multilocularis voltage gated potassium channel 0.0011 0.0063 0.1137
Brugia malayi hypothetical protein 0.0011 0.0068 0.1241
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0068 0.1122
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0567 1 1
Leishmania major pteridine reductase 1 0.0038 0.0551 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0038 0.0551 1
Schistosoma mansoni vesicular amine transporter 0.0014 0.0113 0.1858
Loa Loa (eye worm) hypothetical protein 0.0011 0.0068 0.1241
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0038 0.0551 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0135 0.2444
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0011 0.0063 0.1137
Loa Loa (eye worm) hypothetical protein 0.0011 0.0068 0.1241
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.0502 0.0502
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0038 0.0551 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0011 0.0063 0.1028
Echinococcus multilocularis neuroglian 0.0011 0.0068 0.1241
Echinococcus multilocularis roundabout 2 0.0015 0.0135 0.2444
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0038 0.0551 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.061 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.0547 0.9926
Echinococcus granulosus roundabout 2 0.0015 0.0135 0.2444
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0038 0.0551 1
Trichomonas vaginalis hypothetical protein 0.0567 1 1
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0038 0.0551 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0063 0.1137
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0038 0.0551 0.5
Echinococcus granulosus defective proboscis extension response 0.0011 0.0068 0.1241
Echinococcus multilocularis Immunoglobulin 0.0011 0.0068 0.1241
Loa Loa (eye worm) hypothetical protein 0.0015 0.0135 0.2444
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0068 0.1122
Onchocerca volvulus 0.0038 0.0551 0.5
Trypanosoma brucei oxidoreductase-like protein 0.0038 0.0551 0.5
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0567 1 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0567 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0068 0.1241
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0567 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0011 0.0063 0.1137
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0567 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0068 0.1241
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.0547 0.9926
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.061 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0135 0.2444
Leishmania major oxidoreductase-like protein 0.0038 0.0551 0.5
Schistosoma mansoni dihydropteridine reductase 0.0038 0.0551 0.904

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Increase in survival of transgenic Caenorhabditis elegans CL2006 expressing human amyloid beta42 at 123 ug/ml ChEMBL. No reference
Activity (binding) Stabilization of random coil conformation of amyloid beta (1-42) (unknown origin) after 3 days by CD spectroscopy ChEMBL. No reference
Activity (binding) Induction of amyloid beta (1-42) (unknown origin) aggregation at Abeta42/compound molar ratio of 1:1 after 3 days by turbidity based assay ChEMBL. No reference
Activity (binding) Induction of amyloid beta (1-42) (unknown origin) oligomer formation after 48 hr by silver staining ChEMBL. No reference
Activity (binding) Induction of amyloid beta (1-42) (unknown origin) aggregation at Abeta42/compound molar ratio of 1:5 after 3 days by turbidity based assay ChEMBL. No reference
Inhibition (binding) Inhibition of amyloid beta (1-42) (unknown origin) fibril formation at Abeta42/compound molar ratio of 1:1 after 3 days by thioflavin T fluorescence method ChEMBL. No reference

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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