Detailed information for compound 1654643

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 524.609 | Formula: C28H36N4O6
  • H donors: 5 H acceptors: 5 LogP: 2.11 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(NC(=O)C([C@H](CC1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)O)C
  • InChi: 1S/C28H36N4O6/c1-18(2)30-27(36)24(33)22(16-21-13-14-29-25(21)34)31-26(35)23(15-19-9-5-3-6-10-19)32-28(37)38-17-20-11-7-4-8-12-20/h3-12,18,21-24,33H,13-17H2,1-2H3,(H,29,34)(H,30,36)(H,31,35)(H,32,37)/t21?,22-,23-,24?/m0/s1
  • InChiKey: KQRBAJWUVVBTHJ-XZZNXKJUSA-N  

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
Plasmodium falciparum DNA gyrase subunit B 0.0912 1 1
Giardia lamblia DNA topoisomerase II 0.0184 0.1736 0.4645
Echinococcus granulosus microtubule associated protein 2 0.08 0.8726 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.132 0.4287
Mycobacterium ulcerans DNA gyrase subunit B 0.0912 1 1
Onchocerca volvulus 0.0065 0.0381 0.1416
Trypanosoma brucei DNA topoisomerase ii 0.0527 0.5628 1
Echinococcus multilocularis microtubule associated protein 2 0.08 0.8726 0.8912
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0213 0.2061 0.2362
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0527 0.5628 1
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0314 0.3207 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0213 0.2061 0.7901
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0014 0.0016
Trichomonas vaginalis set domain proteins, putative 0.0261 0.2605 0.7623
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0912 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0242 0.0234
Trypanosoma cruzi DNA topoisomerase II, putative 0.0148 0.132 0.1791
Onchocerca volvulus 0.0261 0.2605 1
Brugia malayi DNA topoisomerase III beta-1 0.0065 0.0381 0.1204
Brugia malayi STAT protein, DNA binding domain containing protein 0.0152 0.1372 0.4456
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0242 0.0278
Schistosoma mansoni glutaminase 0.0301 0.3062 0.3498
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0242 0.075
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3298 1
Loa Loa (eye worm) glutaminase 2 0.0301 0.3062 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0912 1 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0213 0.2061 0.2094
Loa Loa (eye worm) DNA topoisomerase III 0.0065 0.0381 0.1204
Treponema pallidum fructose-bisphosphate aldolase 0.0322 0.3298 0.3033
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0242 0.075
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0065 0.0381 0.0436
Trichomonas vaginalis DNA topoisomerase II, putative 0.0213 0.2061 0.5759
Toxoplasma gondii DNA topoisomerase 2, putative 0.0213 0.2061 0.3647
Plasmodium vivax DNA topoisomerase 3, putative 0.0065 0.0381 0.0367
Schistosoma mansoni microtubule-associated protein tau 0.08 0.8726 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3298 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0065 0.0381 0.0421
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3298 1
Plasmodium vivax DNA topoisomerase II, putative 0.0213 0.2061 0.205
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3298 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0893 0.979 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0322 0.3298 1
Brugia malayi Probable DNA topoisomerase II 0.0213 0.2061 0.6717
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0242 0.0262
Mycobacterium ulcerans glutaminase 0.0301 0.3062 0.2787
Schistosoma mansoni DNA topoisomerase II 0.0213 0.2061 0.235
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0213 0.2061 0.6717
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0065 0.0381 0.0375
Plasmodium vivax DNA gyrase subunit B, putative 0.0912 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0242 0.0262
Trypanosoma cruzi DNA topoisomerase II, putative 0.0148 0.132 0.1791
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0527 0.5628 1
Leishmania major DNA topoisomerase ii 0.0148 0.132 0.1791
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0148 0.132 0.1791
Loa Loa (eye worm) TOPoisomerase family member 0.0213 0.2061 0.6717
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0157 0.1427 0.3703
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0148 0.132 0.1791
Plasmodium falciparum DNA topoisomerase 2 0.0213 0.2061 0.1747
Chlamydia trachomatis DNA gyrase subunit B 0.0598 0.6433 0.6292
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0065 0.0381 0.0436
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0322 0.3298 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3298 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0213 0.2061 0.7901
Loa Loa (eye worm) STAT protein 0.0152 0.1372 0.4456
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.2245 0.7321
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0912 1 1
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0213 0.2061 0.6717
Brugia malayi DNA topoisomerase III 0.0065 0.0381 0.1204
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0242 0.0234
Brugia malayi Pre-SET motif family protein 0.0229 0.2245 0.7321
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3298 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0065 0.0381 0.0654
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3298 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0213 0.2061 0.7901
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0322 0.3298 1
Trichomonas vaginalis glutaminase, putative 0.0301 0.3062 0.9189
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0242 0.0262
Brugia malayi GRF zinc finger family protein 0.0065 0.0381 0.1204
Entamoeba histolytica DNA topoisomerase II, putative 0.0213 0.2061 0.5759
Echinococcus multilocularis rho GTPase activating protein 20 0.0065 0.0381 0.0375
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0157 0.1427 0.1088
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0065 0.0381 0.0421
Toxoplasma gondii DNA topoisomerase family protein 0.0065 0.0381 0.0654
Brugia malayi glutaminase DH11.1 0.0301 0.3062 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0322 0.3298 1
Leishmania major mitochondrial DNA topoisomerase II 0.0527 0.5628 1
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0065 0.0381 0.1204
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0527 0.5628 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0242 0.0278
Loa Loa (eye worm) hypothetical protein 0.0148 0.132 0.4287
Loa Loa (eye worm) glutaminase 0.0301 0.3062 1

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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