Detailed information for compound 515748

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.267 | Formula: C10H17N8O4P
  • H donors: 5 H acceptors: 6 LogP: -2.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H](Cn1cnc2c1c(N=C(N)N)nc(n2)N)OCP(=O)(O)O
  • InChi: 1S/C10H17N8O4P/c1-5(22-4-23(19,20)21)2-18-3-14-7-6(18)8(15-9(11)12)17-10(13)16-7/h3,5H,2,4H2,1H3,(H2,19,20,21)(H6,11,12,13,15,16,17)/t5-/m0/s1
  • InChiKey: NVIJYRUKLZLSNP-YFKPBYRVSA-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
Leishmania major putative pyruvate/indole-pyruvate carboxylase, putative 0.0282 0.2722 1
Mycobacterium leprae PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE) 0.0492 0.509 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0335 0.332 0.6258
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0685 0.7263 1
Mycobacterium tuberculosis Probable oxalyl-CoA decarboxylase OxcA 0.0492 0.509 1
Loa Loa (eye worm) ILVBL protein 0.0298 0.2906 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0282 0.2722 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0685 0.7263 1
Onchocerca volvulus 0.0055 0.0175 1
Echinococcus multilocularis survival motor neuron protein 1 0.0271 0.26 0.26
Mycobacterium leprae Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS) 0.0492 0.509 1
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0159 0.1343 0.5
Mycobacterium ulcerans acetolactate synthase large subunit IlvB 0.0282 0.2722 0.4994
Mycobacterium ulcerans acetolactate synthase 0.0282 0.2722 0.4994
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0685 0.7263 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0159 0.1343 0.5
Mycobacterium ulcerans putative oxalyl-CoA decarboxylase 0.0492 0.509 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0685 0.7263 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0175 0.0343
Loa Loa (eye worm) hypothetical protein 0.0271 0.26 0.8947
Schistosoma mansoni survival motor neuron protein 0.0055 0.0175 0.0408
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0335 0.332 0.6111
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0685 0.7263 1
Schistosoma mansoni hypothetical protein 0.0055 0.0175 0.0408
Brugia malayi Thiamine pyrophosphate enzyme, central domain containing protein 0.0492 0.509 1
Brugia malayi hypothetical protein 0.0271 0.26 0.5108
Plasmodium falciparum acyl-CoA synthetase 0.0282 0.2722 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0685 0.7263 1
Mycobacterium tuberculosis Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase) 0.021 0.1922 0.3304
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0685 0.7263 1
Trypanosoma brucei phosphonopyruvate decarboxylase-like protein, putative 0.0159 0.1343 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0271 0.26 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0335 0.332 0.6258
Trypanosoma cruzi phosphonopyruvate decarboxylase, putative 0.0159 0.1343 0.5
Schistosoma mansoni acetolactate synthase 0.042 0.4285 1
Mycobacterium ulcerans 2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase 0.0087 0.0537 0.0378
Loa Loa (eye worm) thiamine pyrophosphate enzyme 0.0282 0.2727 0.9385
Schistosoma mansoni acetolactate synthase 0.042 0.4285 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0685 0.7263 1
Treponema pallidum fructose-bisphosphate aldolase 0.0685 0.7263 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0685 0.7263 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0685 0.7263 1
Mycobacterium tuberculosis Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS) 0.0492 0.509 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0685 0.7263 1
Mycobacterium ulcerans hypothetical protein 0.0492 0.509 1
Mycobacterium ulcerans acetolactate synthase 1 catalytic subunit 0.0492 0.509 1
Mycobacterium ulcerans hypothetical protein 0.0159 0.1343 0.208
Mycobacterium ulcerans pyruvate or indole-3-pyruvate decarboxylase Pdc 0.0282 0.2722 0.4994

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Increase in IFNgamma stimulated nitric oxide production in C57BL/6 mouse peritoneal macrophages at 100 uM after 24 hrs ChEMBL. 17964173
Activity (ADMET) 0 Cytotoxicity against mouse L929 cells ChEMBL. 17964173
Activity (ADMET) 0 Cytotoxicity against mouse L1210 cells ChEMBL. 17964173
Activity (ADMET) 0 Cytotoxicity against human HeLaS3 cells ChEMBL. 17964173
Activity (functional) 0 Antiviral activity against MSV ChEMBL. 17964173
Activity (functional) 0 Antiviral activity against HIV1 ChEMBL. 17964173
Activity (functional) 0 Antiviral activity against HIV2 ChEMBL. 17964173

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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