Detailed information for compound 76310

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 601.752 | Formula: C28H47N3O9S
  • H donors: 3 H acceptors: 6 LogP: 0.8 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(OC(=O)C)C)NC[C@H]1OCC[C@H]1SC1=C(C(=O)O)N2C([C@H]1C)[C@H](C2=O)[C@H](O)C.CCN(C(C)C)C(C)C
  • InChi: 1S/C20H28N2O9S.C8H19N/c1-8-15-14(9(2)23)18(25)22(15)16(19(26)27)17(8)32-13-5-6-29-12(13)7-21-20(28)31-11(4)30-10(3)24;1-6-9(7(2)3)8(4)5/h8-9,11-15,23H,5-7H2,1-4H3,(H,21,28)(H,26,27);7-8H,6H2,1-5H3/t8-,9-,11?,12-,13-,14-,15?;/m1./s1
  • InChiKey: PQXHJFQBHNQJDT-ANKHQVPMSA-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
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0399 1 1
Giardia lamblia Rrm3p helicase 0.0399 1 1
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0013 0.0041 0.0071
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0012 0.0005
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0192 0.4648 0.8105
Entamoeba histolytica DNA repair and recombination protein, putative 0.0399 1 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0041 0.0984
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0023 0.0306 0.0466
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0012 0.0005
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0013 0.0041 0.098
Plasmodium vivax beta-hydroxyacyl-ACP dehydratase precursor, putative 0.0233 0.5725 1
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0192 0.4648 0.8105
Schistosoma mansoni dihydropteridine reductase 0.0013 0.0041 0.0029
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0023 0.0306 0.0294
Plasmodium falciparum beta-hydroxyacyl-ACP dehydratase 0.0233 0.5725 1
Onchocerca volvulus 0.0013 0.0041 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0013 0.0041 0.0984
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0013 0.0041 0.0029
Entamoeba histolytica hypothetical protein, conserved 0.0399 1 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0013 0.0041 0.098
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0012 0.0005
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0005
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0013 0.0041 0.0071
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0306 0.0534
Loa Loa (eye worm) hypothetical protein 0.0023 0.0306 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.00000000841
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0399 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0012 0.0005
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0005
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0005
Trichomonas vaginalis hypothetical protein 0.0192 0.4648 0.4479
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0013 0.0041 0.0029
Entamoeba histolytica recQ family DNA helicase 0.0012 0.0012 0.0012
Echinococcus granulosus bloom syndrome protein 0.0023 0.0306 0.0294
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0399 1 1
Schistosoma mansoni hypothetical protein 0.0399 1 1
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0013 0.0041 0.0984
Trichomonas vaginalis conserved hypothetical protein 0.0399 1 1
Chlamydia trachomatis 3-hydroxyacyl-ACP dehydratase 0.0233 0.5725 1
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0023 0.0306 0.0294
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0306 0.0294
Loa Loa (eye worm) RecQ helicase 0.0023 0.0306 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0023 0.0306 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0306 0.0266
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0192 0.4648 0.8118
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0013 0.0041 0.0041
Brugia malayi Bloom's syndrome protein homolog 0.0023 0.0306 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0005
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0023 0.0306 0.0294
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0192 0.4648 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0005
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0013 0.0041 0.0029
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0013 0.0041 0.0029
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0399 1 1
Schistosoma mansoni DNA helicase recq5 0.0023 0.0306 0.0294
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0012 0.0005
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0192 0.4648 1
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.0013 0.0041 0.0071
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0399 1 1
Onchocerca volvulus 0.0013 0.0041 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0399 1 1
Schistosoma mansoni DNA helicase recq1 0.0023 0.0306 0.0294
Plasmodium falciparum enoyl-acyl carrier reductase 0.0192 0.4648 0.8105
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.0012 0.002
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0192 0.4648 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0005
Echinococcus multilocularis bloom syndrome protein 0.0023 0.0306 0.0294
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0023 0.0306 0.0466
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0005
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0012 0.0012 0.002
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0012 0.0005
Wolbachia endosymbiont of Brugia malayi (3R)-hydroxymyristoyl-ACP dehydratase 0.0233 0.5725 1
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0023 0.0306 0.0266
Treponema pallidum ATP-dependent DNA helicase 0.0012 0.0012 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0306 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0399 1 1
Entamoeba histolytica recQ family helicase, putative 0.0023 0.0306 0.0306
Toxoplasma gondii beta-hydroxyacyl-acyl carrier protein dehydratase (FABZ) 0.0233 0.5725 1
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0013 0.0041 0.0071
Loa Loa (eye worm) hypothetical protein 0.0012 0.0012 0.0005
Loa Loa (eye worm) oxidoreductase 0.0013 0.0041 0.0984
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0012 0.0005
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0012 0.0005
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0399 1 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0023 0.0306 0.0294
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0192 0.4648 0.8118
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0306 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0023 0.0306 0.0534
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0013 0.0041 0.0029
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0013 0.0041 0.0029

Activities

Activity type Activity value Assay description Source Reference
clogP = 0.11 Calculated partition coefficient (clogP) ChEMBL. No reference
ED50 (functional) = 0.62 mg kg-1 Antibacterial activity against E. coli (311) infection in mice after single subcutaneous dose, activity expressed as ED50 ChEMBL. No reference
ED50 (functional) = 0.62 mg kg-1 Antibacterial activity against E. coli (311) infection in mice after single subcutaneous dose, activity expressed as ED50 ChEMBL. No reference
ED50 (functional) = 4.5 mg kg-1 Antibacterial activity against E. coli (311) infection in mice after single oral dose, activity expressed as ED50 ChEMBL. No reference
ED50 (functional) = 4.5 mg kg-1 Antibacterial activity against E. coli (311) infection in mice after single oral dose, activity expressed as ED50 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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