Detailed information for compound 1485340

Basic information

Technical information
  • TDR Targets ID: 1485340
  • Name: N-(4-acetamidophenyl)-2-[(6-pyridin-3-yl-[1,2 ,4]triazolo[5,4-f]pyridazin-3-yl)sulfanyl]ace tamide
  • MW: 419.46 | Formula: C20H17N7O2S
  • H donors: 2 H acceptors: 6 LogP: 1.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)NC(=O)C)CSc1nnc2n1nc(cc2)c1cccnc1
  • InChi: 1S/C20H17N7O2S/c1-13(28)22-15-4-6-16(7-5-15)23-19(29)12-30-20-25-24-18-9-8-17(26-27(18)20)14-3-2-10-21-11-14/h2-11H,12H2,1H3,(H,22,28)(H,23,29)
  • InChiKey: MNQAXDBLCSJMLB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-acetamidophenyl)-2-[[6-(3-pyridyl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]sulfanyl]acetamide
  • N-(4-acetamidophenyl)-2-[[6-(3-pyridyl)-[1,2,4]triazolo[5,4-f]pyridazin-3-yl]thio]acetamide
  • N-(4-acetamidophenyl)-2-[(6-pyridin-3-yl-[1,2,4]triazolo[5,4-f]pyridazin-3-yl)sulfanyl]ethanamide

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
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative 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
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 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
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
Schistosoma mansoni hypothetical protein 0.0152 0.0522 0.5098
Mycobacterium ulcerans NADH dehydrogenase I subunit F 0.0162 0.0587 0.0587
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial 0.0162 0.0587 0.5
Brugia malayi PAS domain containing protein 0.0097 0.0163 0.0994
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0162 0.0587 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0867 1
Echinococcus granulosus NADH dehydrogenase subunit 1 0.0152 0.0522 0.6021
Leishmania major NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0162 0.0587 0.5
Mycobacterium ulcerans NADH dehydrogenase subunit H 0.0152 0.0522 0.0522
Echinococcus multilocularis NADH dehydrogenase (ubiquinone) flavoprotein 1 0.0162 0.0587 0.6765
Trypanosoma cruzi NADH-ubiquinone oxidoreductase, mitochondrial, putative 0.0162 0.0587 0.5
Brugia malayi hypoxia-induced factor 1 0.0299 0.1479 0.9006
Trypanosoma brucei NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative 0.0162 0.0587 0.5
Onchocerca volvulus NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog 0.0087 0.0099 1
Loa Loa (eye worm) hypothetical protein 0.0324 0.1643 1
Echinococcus multilocularis geminin 0.0205 0.0867 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0299 0.1479 0.8454
Mycobacterium ulcerans proteasome PrcA 0.1608 1 1
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0162 0.0587 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F) 0.0162 0.0587 0.0068
Echinococcus granulosus NADH dehydrogenase ubiquinone flavoprotein 1 0.0162 0.0587 0.6765
Trichomonas vaginalis NADH-ubiquinone oxidoreductase flavoprotein, putative 0.0162 0.0587 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.0867 1
Brugia malayi NADH-ubiquinone oxidoreductase 51 kDa subunit, mitochondrial precursor 0.0162 0.0587 0.3571
Brugia malayi hypothetical protein 0.0324 0.1643 1
Echinococcus granulosus geminin 0.0205 0.0867 1
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0162 0.0587 0.6015
Wolbachia endosymbiont of Brugia malayi NADH dehydrogenase I subunit F 0.0162 0.0587 1
Mycobacterium tuberculosis Proteasome alpha subunit PrcA; assembles with beta subunit PrcB. 0.1608 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2643 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) 11.6891 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) 12.5893 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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