Detailed information for compound 1054537

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 403.414 | Formula: C16H30N5O5P
  • H donors: 4 H acceptors: 3 LogP: 0.89 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CCCCCOP(=O)(COCCN1CNc2c1nc(N)[nH]c2=O)O)C
  • InChi: 1S/C16H30N5O5P/c1-12(2)6-4-3-5-8-26-27(23,24)11-25-9-7-21-10-18-13-14(21)19-16(17)20-15(13)22/h12,18H,3-11H2,1-2H3,(H,23,24)(H3,17,19,20,22)
  • InChiKey: PVXWEMZGQOTVIC-UHFFFAOYSA-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
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0183 0.732 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1511 0.5599
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1511 0.5599
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1511 0.2269
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0134 0.5147 0.7002
Loa Loa (eye worm) MH2 domain-containing protein 0.0244 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0429 0.0492
Mycobacterium tuberculosis Probable reductase 0.012 0.4557 0.6188
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0183 0.732 1
Brugia malayi hypothetical protein 0.0078 0.27 0.27
Plasmodium falciparum enoyl-acyl carrier reductase 0.0183 0.732 1
Entamoeba histolytica hypothetical protein 0.0078 0.27 0.5
Entamoeba histolytica hypothetical protein 0.0078 0.27 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0429 0.0492
Loa Loa (eye worm) glutathione reductase 0.0053 0.1587 0.1587
Mycobacterium tuberculosis Putative ferredoxin reductase 0.012 0.4557 0.6188
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0134 0.5147 0.2136
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1511 0.2269
Giardia lamblia NADH oxidase lateral transfer candidate 0.0018 0.0072 0.5
Schistosoma mansoni hypothetical protein 0.0078 0.27 0.4052
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.1511 0.1511
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0429 0.2356
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.1511 0.5599
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0429 0.2356
Entamoeba histolytica hypothetical protein 0.0078 0.27 0.5
Entamoeba histolytica hypothetical protein 0.0078 0.27 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.012 0.4557 0.6188
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0183 0.732 1
Trypanosoma brucei trypanothione reductase 0.0053 0.1587 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0134 0.5147 0.7002
Loa Loa (eye worm) thioredoxin reductase 0.0053 0.1587 0.1587
Trypanosoma cruzi trypanothione reductase, putative 0.0053 0.1587 1
Treponema pallidum NADH oxidase 0.0018 0.0072 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0018 0.0072 0.0267
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0183 0.732 1
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0183 0.732 1
Plasmodium falciparum thioredoxin reductase 0.0053 0.1587 0.209
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0429 0.2356
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0018 0.0072 0.0108
Leishmania major hypothetical protein, conserved 0.0026 0.0429 0.2356
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0134 0.5147 0.7002
Mycobacterium tuberculosis Probable dehydrogenase 0.012 0.4557 0.6188
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0078 0.27 1
Brugia malayi Thioredoxin reductase 0.0053 0.1587 0.1587
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0183 0.732 1
Plasmodium vivax thioredoxin reductase, putative 0.0053 0.1587 0.209
Trichomonas vaginalis hypothetical protein 0.0183 0.732 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0053 0.1587 0.5879
Leishmania major trypanothione reductase 0.0053 0.1587 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0018 0.0072 0.0267
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0078 0.27 1
Brugia malayi hypothetical protein 0.0017 0.0018 0.0018
Plasmodium vivax glutathione reductase, putative 0.0053 0.1587 0.209
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0018 0.0072 0.0072
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0429 0.0492
Brugia malayi hypothetical protein 0.0026 0.0429 0.0429
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.1511 0.1511
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0183 0.732 1
Schistosoma mansoni transcription factor LCR-F1 0.0078 0.27 0.4052
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0429 0.0492
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.012 0.4557 0.6188
Echinococcus granulosus thioredoxin glutathione reductase 0.0053 0.1587 0.5879
Toxoplasma gondii thioredoxin reductase 0.0053 0.1587 0.209
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.1511 0.2269
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.012 0.4557 0.6188
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0053 0.1587 0.209
Loa Loa (eye worm) hypothetical protein 0.0026 0.0429 0.0429
Loa Loa (eye worm) transcription factor SMAD2 0.0244 1 1
Plasmodium falciparum glutathione reductase 0.0053 0.1587 0.209
Brugia malayi glutathione reductase 0.0053 0.1587 0.1587
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.1511 0.5599

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) > 1000 uM Inhibition of human recombinant HGPRT at pH 7.4 by spectrophotometric assay ChEMBL. 19527031

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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