Detailed information for compound 1382315

Basic information

Technical information
  • TDR Targets ID: 1382315
  • Name: N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trim ethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sul fanyl]acetamide
  • MW: 434.511 | Formula: C23H22N4O3S
  • H donors: 1 H acceptors: 3 LogP: 5.1 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CSc1nnc2n1c1cc(C)cc(c1cc2C)C)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C23H22N4O3S/c1-13-6-14(2)17-8-15(3)22-25-26-23(27(22)18(17)7-13)31-11-21(28)24-10-16-4-5-19-20(9-16)30-12-29-19/h4-9H,10-12H2,1-3H3,(H,24,28)
  • InChiKey: BABCXYYBWFBPBO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)thio]acetamide
  • N-(1,3-benzodioxol-5-ylmethyl)-2-[(4,6,8-trimethyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanamide
  • MLS000549786
  • N-Benzo[1,3]dioxol-5-ylmethyl-2-(4,6,8-trimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-acetamide
  • SMR000172850
  • ASN 04481606
  • Oprea1_606293

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
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
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
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
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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.2767 0.2192
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0135 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0736 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0135 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0135 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3855 0.2798
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0135 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0135 1 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.3855 0.3366
Brugia malayi RNA binding protein 0.0062 0.3855 0.3855
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.2767 0.2767
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.3855 0.3366
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3855 0.2798
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0736 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.3855 0.3855
Loa Loa (eye worm) hypothetical protein 0.0033 0.1467 0.0789
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3855 0.2798
Loa Loa (eye worm) TAR-binding protein 0.0062 0.3855 0.3366
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0736 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1467 0.1467
Brugia malayi hypothetical protein 0.0025 0.0736 0.0736
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3855 0.2798
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0135 1 1
Brugia malayi TAR-binding protein 0.0062 0.3855 0.3855
Leishmania major hypothetical protein, conserved 0.0025 0.0736 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.2767 0.2767
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0736 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3855 0.2798
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0736 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0135 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0736 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0736 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.2767 0.2192
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0135 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3981 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 2.2387 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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