Detailed information for compound 1876106

Basic information

Technical information
  • TDR Targets ID: 1876106
  • Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzo dioxol-5-yl)-N-(1-phenylethylideneamino)triaz ole-4-carboxamide
  • MW: 432.392 | Formula: C20H16N8O4
  • H donors: 2 H acceptors: 5 LogP: 2.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1nnn(c1c1ccc2c(c1)OCO2)c1nonc1N)N/N=C(/c1ccccc1)\C
  • InChi: 1S/C20H16N8O4/c1-11(12-5-3-2-4-6-12)22-24-20(29)16-17(13-7-8-14-15(9-13)31-10-30-14)28(27-23-16)19-18(21)25-32-26-19/h2-9H,10H2,1H3,(H2,21,25)(H,24,29)/b22-11+
  • InChiKey: YVHOBZYMQVMMHG-SSDVNMTOSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-(1-phenylethylideneamino)-4-triazolecarboxamide
  • 1-(4-aminofurazan-3-yl)-5-(1,3-benzodioxol-5-yl)-N-(1-phenylethylideneamino)triazole-4-carboxamide
  • 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(1,3-benzodioxol-5-yl)-N-(1-phenylethylideneamino)-1,2,3-triazole-4-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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 multilocularis guanine nucleotide binding protein G(s) subunit 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
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
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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
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 neuropeptide s receptor 0.0448 0.0479 0.1231
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3503 0.3892 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0046 0.2518
Schistosoma mansoni hypothetical protein 0.0205 0.0207 0.0207
Plasmodium falciparum dihydroorotate dehydrogenase 0.8972 1 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.0084 0.0084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.004 0.0104
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.8972 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0448 0.0479 0.1231
Schistosoma mansoni hypothetical protein 0.0041 0.0025 0.0025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.004 0.004
Echinococcus granulosus neuropeptide s receptor 0.0448 0.0479 0.1231
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.8972 1 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.8972 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.8972 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.004 0.004
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0084 0.5
Echinococcus multilocularis geminin 0.0205 0.0207 0.0533
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.0084 0.0216
Onchocerca volvulus 0.0182 0.0183 0.5
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.0084 0.0069
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3503 0.3892 0.5
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.0084 0.0216
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.0048 0.0123
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0025 0.0025
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.3503 0.3892 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.8972 1 1
Loa Loa (eye worm) hypothetical protein 0.0182 0.0183 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.8972 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.004 0.0104
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.8972 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0046 0.2518
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0046 0.0046
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0084 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3503 0.3892 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.0048 0.0033
Leishmania major dihydroorotate dehydrogenase 0.8972 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.004 0.0104
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0046 0.0046
Echinococcus multilocularis neuropeptide receptor A26 0.0448 0.0479 0.1231
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.8972 1 0.5
Brugia malayi Probable ClpP-like protease 0.0094 0.0084 0.0084
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.004 0.2214
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.0048 0.0123
Echinococcus granulosus geminin 0.0205 0.0207 0.0533
Brugia malayi hypothetical protein 0.0182 0.0183 0.0183
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.8972 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3503 0.3892 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.3503 0.3892 0.3892
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3503 0.3892 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.8972 1 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0084 0.0069
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.004 0.0104
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.0084 0.0069
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3503 0.3892 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0084 0.0069
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.8972 1 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0084 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0084 0.0069
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.3503 0.3892 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.004 0.004
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.3503 0.3892 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.3503 0.3892 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0207 0.0207
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.8972 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 0.0084 0.4613
Loa Loa (eye worm) hypothetical protein 0.0041 0.0025 0.1353
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.004 0.004
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.3503 0.3892 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 11.2202 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) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.3601 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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