Detailed information for compound 1063595

Basic information

Technical information
  • TDR Targets ID: 1063595
  • Name: T5263144
  • MW: 394.45 | Formula: C19H18N6O2S
  • H donors: 3 H acceptors: 5 LogP: 2.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(SCC(=O)Nc2ccc3c(c2)nc([nH]3)O)nnc1c1ccccc1
  • InChi: 1S/C19H18N6O2S/c1-2-25-17(12-6-4-3-5-7-12)23-24-19(25)28-11-16(26)20-13-8-9-14-15(10-13)22-18(27)21-14/h3-10H,2,11H2,1H3,(H,20,26)(H2,21,22,27)
  • InChiKey: YPZPHCDRDUBMPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC02623654
  • MLS000393736
  • SMR000241435

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 latrophilin 2 splice variant baaae 0.0071 0.3065 0.3193
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1531 0.1029
Schistosoma mansoni alpha glucosidase 0.0038 0.0874 0.0334
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0022 0.0254
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0022 0.0254
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1531 0.1029
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.5
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0087 0.4091 0.4269
Loa Loa (eye worm) hypothetical protein 0.0087 0.4091 0.4269
Entamoeba histolytica acyl-CoA synthetase, putative 0.0025 0.0022 0.0254
Echinococcus granulosus lysosomal alpha glucosidase 0.017 0.9553 0.9527
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2736 0.2306
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.5225 0.5459
Echinococcus multilocularis muscleblind protein 1 0.0156 0.8626 0.8545
Loa Loa (eye worm) TAR-binding protein 0.0066 0.2736 0.2847
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2736 0.2306
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0874 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0559 0.0563
Brugia malayi Muscleblind-like protein 0.0156 0.8626 0.9027
Schistosoma mansoni hypothetical protein 0.0176 1 1
Leishmania major alpha glucosidase II subunit, putative 0.0038 0.0874 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0022 1
Trypanosoma brucei glucosidase, putative 0.0038 0.0874 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.2736 0.2847
Trichomonas vaginalis sucrase-isomaltase, putative 0.0038 0.0874 0.5
Schistosoma mansoni alpha-glucosidase 0.0146 0.8 0.7882
Loa Loa (eye worm) hypothetical protein 0.0156 0.8626 0.9027
Echinococcus multilocularis tar DNA binding protein 0.0066 0.2736 0.2306
Echinococcus multilocularis L aminoadipate semialdehyde 0.0087 0.4091 0.3741
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.0022 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1531 0.1029
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0038 0.0874 0.0894
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.0022 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0874 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1531 0.1583
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.0022 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.017 0.9553 1
Echinococcus granulosus muscleblind protein 0.0156 0.8626 0.8545
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.5
Echinococcus multilocularis geminin 0.0176 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.3065 0.3193
Echinococcus multilocularis muscleblind protein 0.0156 0.8626 0.8545
Onchocerca volvulus 0.0098 0.485 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.017 0.9553 1
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0559 0.0563
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.5
Echinococcus granulosus L aminoadipate semialdehyde 0.0087 0.4091 0.3741
Onchocerca volvulus 0.0087 0.4091 0.8428
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.0022 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2736 0.2306
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0022 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.5225 0.5459
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0024 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0146 0.8 0.7882
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1531 0.1029
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0024 0 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0038 0.0874 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.0022 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0022 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0038 0.0874 0.0334
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0559 0.0563
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.5225 0.5459
Echinococcus granulosus tar DNA binding protein 0.0066 0.2736 0.2306
Loa Loa (eye worm) RNA binding protein 0.0066 0.2736 0.2847
Brugia malayi TAR-binding protein 0.0066 0.2736 0.2847
Trichomonas vaginalis maltase-glucoamylase, putative 0.0038 0.0874 0.5
Loa Loa (eye worm) hypothetical protein 0.0104 0.5225 0.5459
Echinococcus multilocularis neutral alpha glucosidase AB 0.0038 0.0874 0.0334
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0022 0.0254
Schistosoma mansoni hypothetical protein 0.0176 1 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2736 0.2306
Entamoeba histolytica acyl-coA synthetase, putative 0.0025 0.0022 0.0254
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.0022 1
Brugia malayi RNA binding protein 0.0066 0.2736 0.2847
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1531 0.1029
Schistosoma mansoni tar DNA-binding protein 0.0066 0.2736 0.2306
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.0022 1
Loa Loa (eye worm) hypothetical protein 0.0156 0.8626 0.9027
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.9553 0.9527
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1531 0.1029
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.2736 0.2847
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0087 0.4091 0.3741
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0874 0.5
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0024 0 0.5
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0024 0 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0038 0.0874 0.0894
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1531 0.1029
Trypanosoma cruzi hypothetical protein, conserved 0.0038 0.0874 0.5
Mycobacterium ulcerans hypothetical protein 0.0025 0.0022 1
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0024 0 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0559 0.0563
Leishmania major 4-coumarate:coa ligase-like protein 0.0025 0.0022 0.0254
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0038 0.0874 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0038 0.0874 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0038 0.0874 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1531 0.1583
Schistosoma mansoni hypothetical protein 0.0071 0.3065 0.2655
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.0022 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.017 0.9553 0.9527

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 89.1251 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

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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