Detailed information for compound 1505411

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.35 | Formula: C16H23N4O7P
  • H donors: 5 H acceptors: 6 LogP: -1.68 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)N[C@H](C(=O)NCCN1CCNC1=O)Cc1ccc(cc1)OP(=O)(O)O
  • InChi: 1S/C16H23N4O7P/c1-11(21)19-14(15(22)17-6-8-20-9-7-18-16(20)23)10-12-2-4-13(5-3-12)27-28(24,25)26/h2-5,14H,6-10H2,1H3,(H,17,22)(H,18,23)(H,19,21)(H2,24,25,26)/t14-/m0/s1
  • InChiKey: SJDOWWNSGLJFLG-AWEZNQCLSA-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
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0115 0.1137 0.8226
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0242 0.2639 0.5529
Leishmania major carbamoyl-phosphate synthase, putative 0.0032 0.0154 0.1284
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0115 0.1137 0.2381
Loa Loa (eye worm) hypothetical protein 0.012 0.1197 0.8659
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0032 0.0154 0.0585
Onchocerca volvulus Huntingtin homolog 0.012 0.1197 0.5
Plasmodium falciparum carbamoyl phosphate synthetase 0.0032 0.0154 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 0.1382 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0115 0.1137 0.8226
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0424 0.4774 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0115 0.1137 0.2381
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.1202 0.8698
Toxoplasma gondii carbamoylphosphate synthetase 0.0032 0.0154 0.1284
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.1202 0.2518
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0032 0.0154 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.012 0.1202 0.8698
Onchocerca volvulus Huntingtin homolog 0.012 0.1197 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0115 0.1137 0.8226
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0107 0.1046 0.7566
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0424 0.4774 1
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0242 0.2639 1
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0242 0.2639 0.5529
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0424 0.4774 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 0.1382 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0136 0.1382 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0136 0.1382 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0136 0.1382 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0045 0.0315 0.2282
Toxoplasma gondii aldehyde dehydrogenase 0.012 0.1202 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.1202 0.2518
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0136 0.1382 1
Brugia malayi hypothetical protein 0.012 0.1197 0.8659
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.012 0.1202 0.8698
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0115 0.1137 0.8226
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.012 0.1202 0.2518
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.1382 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.1382 1
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0115 0.1137 0.9457
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0032 0.0154 0.0323
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0115 0.1137 0.2381
Brugia malayi Cytochrome P450 family protein 0.0045 0.0315 0.2282
Mycobacterium ulcerans aldehyde dehydrogenase 0.012 0.1202 0.2518
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.012 0.1202 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0032 0.0154 0.1117
Schistosoma mansoni aldehyde dehydrogenase 0.012 0.1202 0.8698
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0136 0.1382 1
Loa Loa (eye worm) hypothetical protein 0.012 0.1197 0.8659

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) < 10 % Displacement of biotin-Ahx-PSpYVNVQN from Grb2-SH2 at 5 mM by competition binding assay ChEMBL. 21271718

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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