Detailed information for compound 1650259

Basic information

Technical information
  • TDR Targets ID: 1650259
  • Name: 1-[3-oxo-5-(phenylmethyl)-2H-1,2,4-triazol-4- yl]piperidine-2,6-dione
  • MW: 286.286 | Formula: C14H14N4O3
  • H donors: 1 H acceptors: 3 LogP: 0.44 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1CCCC(=O)N1n1c(Cc2ccccc2)n[nH]c1=O
  • InChi: 1S/C14H14N4O3/c19-12-7-4-8-13(20)18(12)17-11(15-16-14(17)21)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,16,21)
  • InChiKey: YAZCYEHLEYLIJG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[3-(benzyl)-5-keto-1H-1,2,4-triazol-4-yl]piperidine-2,6-quinone
  • NSC682729
  • NCI60_029622
  • 1-(3-Benzyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)-2,6-piperidinedione
  • AIDS-149050
  • AIDS149050

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
Loa Loa (eye worm) inositol-1 0.0038 0.0077 0.0077
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0077 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0043 0.6416
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0038 0.0077 1
Loa Loa (eye worm) hypothetical protein 0.1224 0.2999 0.3003
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0011 0.0009 0.318
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0043 0.5587
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.123 0.3014 1
Schistosoma mansoni protein kinase 0.4064 1 1
Schistosoma mansoni protein kinase 0.4064 1 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0028 0.412
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.4064 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0077 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0011 0.0009 0.1141
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0043 0.5587
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0011 0.0009 0.0009
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0043 0.5587
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0025 0.3749
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0028 0.3588
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0034 0.0067 1
Plasmodium vivax hypothetical protein, conserved 0.0011 0.0009 0.318
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.0028 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0043 0.5587
Mycobacterium ulcerans hypothetical protein 0.0025 0.0043 0.5587
Loa Loa (eye worm) hypothetical protein 0.4058 0.9985 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0043 0.5587
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0011 0.0009 0.318
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0011 0.0009 0.0009
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0038 0.0077 1
Schistosoma mansoni hypothetical protein 0.0011 0.0009 0.0009
Brugia malayi brahma associated protein 60 kDa 0.0011 0.0009 0.0009
Echinococcus multilocularis inositol monophosphatase 1 0.0038 0.0077 0.0077
Schistosoma mansoni hypothetical protein 0.0176 0.0417 0.0417
Echinococcus granulosus SWI:SNF matrix associated 0.0011 0.0009 0.0009
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0043 0.6416
Echinococcus multilocularis SWI:SNF matrix associated 0.0011 0.0009 0.0009
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0011 0.0009 0.1141
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0077 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0043 0.0043
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0025 0.3749
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0043 0.0043
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0043 0.0043
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0043 0.5587
Schistosoma mansoni brg-1 associated factor 0.0011 0.0009 0.0009
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0011 0.0009 0.0009
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0043 0.5587
Echinococcus granulosus inositol monophosphatase 1 0.0038 0.0077 0.0077
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0043 0.6416
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0077 0.0255
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.123 0.3014 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.0028 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0028 0.0028
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0043 0.6416
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0043 0.5587
Echinococcus multilocularis geminin 0.0176 0.0417 0.0417
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.0028 1
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.123 0.3014 0.3018
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0009 0.1141
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0043 0.5587
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0043 0.0043
Loa Loa (eye worm) hypothetical protein 0.0018 0.0028 0.0028
Loa Loa (eye worm) brahma associated protein 0.0011 0.0009 0.0009
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0038 0.0077 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0038 0.0077 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0043 0.0043
Schistosoma mansoni inositol monophosphatase 0.0038 0.0077 0.0077
Brugia malayi brahma associated protein 60 kDa 0.0011 0.0009 0.0009
Loa Loa (eye worm) hypothetical protein 0.0018 0.0028 0.0028
Loa Loa (eye worm) hypothetical protein 0.0025 0.0043 0.0043
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.4064 1 1
Brugia malayi Inositol-1 0.0038 0.0077 0.0077
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0025 0.3749
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0043 0.5587
Echinococcus granulosus geminin 0.0176 0.0417 0.0417
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0043 0.5587
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0038 0.0077 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0028 0.0028
Echinococcus multilocularis SWI:SNF matrix associated 0.0011 0.0009 0.0009
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0043 0.5587
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0043 0.5587
Echinococcus multilocularis SWI:SNF matrix associated 0.0011 0.0009 0.0009
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0038 0.0077 0.0255
Schistosoma mansoni hypothetical protein 0.0011 0.0009 0.0009
Onchocerca volvulus 0.0025 0.0043 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0028 0.0028
Schistosoma mansoni hypothetical protein 0.0011 0.0009 0.0009
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0011 0.0009 0.318
Brugia malayi SWIB/MDM2 domain containing protein 0.0011 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0176 0.0417 0.0417
Schistosoma mansoni inositol monophosphatase 0.0038 0.0077 0.0077
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0038 0.0077 0.5
Onchocerca volvulus 0.0011 0.0009 0.2042
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0025 0.3749
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.0067 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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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