Detailed information for compound 835496

Basic information

Technical information
  • TDR Targets ID: 835496
  • Name: 2-(2H-1,2,4-triazol-3-yl)isoindole-1,3-dione
  • MW: 214.18 | Formula: C10H6N4O2
  • H donors: 1 H acceptors: 4 LogP: 0.85 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N(c2n[nH]cn2)C(=O)c2c1cccc2
  • InChi: 1S/C10H6N4O2/c15-8-6-3-1-2-4-7(6)9(16)14(8)10-11-5-12-13-10/h1-5H,(H,11,12,13)
  • InChiKey: HRTUZSIPQLUAJL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2H-1,2,4-triazol-3-yl)isoindoline-1,3-dione
  • 2-(2H-1,2,4-triazol-3-yl)isoindoline-1,3-quinone
  • 59208-47-8
  • ZINC01082213
  • NSC4921
  • CDS1_003929
  • 2-(1H-1,2,4-triazol-3-yl)-1H-isoindole-1,3(2H)-dione
  • BIM-0017440.P001
  • Oprea1_506147
  • BAS 02226644
  • 2-(1H-[1,2,4]Triazol-3-yl)-isoindole-1,3-dione
  • ST5262521
  • ZINC00297744
  • ZINC00341247
  • Oprea1_311775
  • DivK1c_004969
  • AIDS167142
  • AG-670/11204038
  • Oprea1_163038
  • CBMicro_017433
  • SMR000069416
  • AIDS-167142
  • MLS000736511
  • Phthalimide, N-(4H-1,2,4-triazol-3-yl)-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.9044 0.8741
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9044 0.9044
Chlamydia trachomatis sulfite reductase 0.0036 0.2407 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0058 1 0.5
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0058 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.9044 0.8741
Trypanosoma cruzi p450 reductase, putative 0.0058 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9044 0.9044
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0058 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0058 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0058 1 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.9044 0.8741
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0058 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.9044 0.9044
Loa Loa (eye worm) FAD binding domain-containing protein 0.0058 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0058 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0036 0.2407 0.2407
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.9044 0.8741
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0058 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.9044 0.8741
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.9044 0.8741
Schistosoma mansoni cytochrome P450 reductase 0.0058 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.0051 0.7743 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0058 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0058 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0058 1 1
Leishmania major p450 reductase, putative 0.0058 1 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0058 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0058 1 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0058 1 1
Brugia malayi FAD binding domain containing protein 0.0058 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0029 0.0151 0.0151
Toxoplasma gondii flavodoxin domain-containing protein 0.0029 0 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0058 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0058 1 0.5
Giardia lamblia Hypothetical protein 0.0051 0.7743 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 um PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 100 uM PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518] ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 37.6858 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] 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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