Detailed information for compound 777935

Basic information

Technical information
  • TDR Targets ID: 777935
  • Name: N-(4-methylphenyl)-2-(3-pyrrolidin-1-ylquinox alin-2-yl)sulfanylacetamide
  • MW: 378.491 | Formula: C21H22N4OS
  • H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1)C)CSc1nc2ccccc2nc1N1CCCC1
  • InChi: 1S/C21H22N4OS/c1-15-8-10-16(11-9-15)22-19(26)14-27-21-20(25-12-4-5-13-25)23-17-6-2-3-7-18(17)24-21/h2-3,6-11H,4-5,12-14H2,1H3,(H,22,26)
  • InChiKey: ABSRNJFQSFSUAP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-methylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanyl-acetamide
  • N-(4-methylphenyl)-2-[(3-1-pyrrolidinyl-2-quinoxalinyl)thio]acetamide
  • N-(4-methylphenyl)-2-[(3-pyrrolidin-1-ylquinoxalin-2-yl)thio]acetamide
  • N-(4-methylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanyl-ethanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
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
Brugia malayi chromobox protein homolog 3 0.0047 0.1072 0.1187
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1426 0.5673
Loa Loa (eye worm) hypothetical protein 0.0046 0.1041 0.1087
Schistosoma mansoni chromobox protein 0.0084 0.2454 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0241 0.0156
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2004 0.8105
Brugia malayi Bromodomain containing protein 0.0091 0.2694 0.3061
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0657 0.2432
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2004 0.8105
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.2454 0.2731
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0447 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0447 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0327 0.1043
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.0323
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.1072 0.0409
Brugia malayi Bromodomain containing protein 0.0046 0.1038 0.1148
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2454 0.2008
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0607 0.2224
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0447 0.5
Schistosoma mansoni zinc finger protein 0.0024 0.0193 0.0787
Brugia malayi Heterochromatin protein 1 0.0084 0.2454 0.2783
Loa Loa (eye worm) hypothetical protein 0.0052 0.1234 0.1312
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0447 1
Onchocerca volvulus 0.005 0.1171 0.0516
Brugia malayi hypothetical protein 0.003 0.0447 0.0466
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0657 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.2501 0.2786
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1072 0.0545
Echinococcus multilocularis chromobox protein 1 0.0084 0.2454 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.1072 0.1123
Schistosoma mansoni hypothetical protein 0.0025 0.0241 0.0981
Brugia malayi PHD-finger family protein 0.003 0.0434 0.045
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8702 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0447 0.0396
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Echinococcus granulosus chromobox protein 1 0.0084 0.2454 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.5813
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0327 0.1043
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.3588
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0657 0.2677
Echinococcus granulosus zinc finger protein 0.0024 0.0193 0.0479
Echinococcus multilocularis chromobox protein 1 0.0084 0.2454 1
Echinococcus granulosus chromobox protein 1 0.0084 0.2454 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.3588
Plasmodium vivax SET domain protein, putative 0.0036 0.0657 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.2165 0.8825
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.1072 0.0545
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.005 0.1171 0.4774
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.1206 0.0553
Schistosoma mansoni chromobox protein 0.0084 0.2454 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0657 0.0708
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0447 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.5813
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0327 0.1332
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.0323
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1206 0.0687
Loa Loa (eye worm) hypothetical protein 0.0057 0.1426 0.1535
Leishmania major hypothetical protein, conserved 0.003 0.0447 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1426 0.5673
Loa Loa (eye worm) hypothetical protein 0.0037 0.0691 0.068
Trichomonas vaginalis chromobox protein, putative 0.0084 0.2454 0.2008
Loa Loa (eye worm) hypothetical protein 0.0049 0.1148 0.1211
Echinococcus multilocularis zinc finger protein 0.0024 0.0193 0.0479
Brugia malayi Pre-SET motif family protein 0.0251 0.8702 1
Trichomonas vaginalis chromobox protein, putative 0.0051 0.1206 0.0687

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0053 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 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) 5.0119 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 10 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 18.526 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) 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) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 100 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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