Detailed information for compound 1282958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.819 | Formula: C16H14ClN3O2S
  • H donors: 2 H acceptors: 3 LogP: 4.94 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[n+]1nc(sc1c1ccc(cc1)C(=O)O)Nc1ccccc1.[Cl-]
  • InChi: 1S/C16H13N3O2S.ClH/c1-19-14(11-7-9-12(10-8-11)15(20)21)22-16(18-19)17-13-5-3-2-4-6-13;/h2-10H,1H3,(H-,17,18,20,21);1H
  • InChiKey: RESUPMWOZZZPBG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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 Calcitonin receptor-like protein seb-1 0.005 0.0085 0.0085
Onchocerca volvulus 0.0021 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0084 0.0084
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0074 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1392 0.408 0.408
Onchocerca volvulus 0.0021 0 0.5
Brugia malayi TAR-binding protein 0.0064 0.0126 0.0126
Echinococcus multilocularis sterol regulatory element binding protein 0.1392 0.408 0.408
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0126 0.0126
Schistosoma mansoni lipoxygenase 0.0128 0.0316 0.0316
Schistosoma mansoni hypothetical protein 0.0034 0.0038 0.0038
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0084 0.0084
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0126 0.0126
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3381 1 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3381 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0128 0.0316 0.0316
Loa Loa (eye worm) acetyltransferase 0.0157 0.0403 0.0403
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0126 0.0126
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0084 0.0084
Schistosoma mansoni lipoxygenase 0.0089 0.0202 0.0202
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0074 0.5
Echinococcus multilocularis geminin 0.0183 0.0482 0.0482
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1586 0.4658 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0126 0.0126
Entamoeba histolytica acetyltransferase, GNAT family 0.0042 0.0062 0.5
Echinococcus granulosus tar DNA binding protein 0.0064 0.0126 0.0126
Brugia malayi MH2 domain containing protein 0.012 0.0293 0.0293
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3381 1 0.5
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0126 0.0126
Echinococcus multilocularis protein dispatched 1 0.1392 0.408 0.408
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0126 0.0126
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0084 0.0084
Echinococcus granulosus Niemann Pick C1 protein 0.1392 0.408 0.408
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1586 0.4658 1
Brugia malayi CHE-14 protein 0.1392 0.408 0.408
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3381 1 1
Schistosoma mansoni patched 1 0.1392 0.408 0.408
Echinococcus granulosus sterol regulatory element binding protein 0.1392 0.408 0.408
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0085 0.0085
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0084 0.0084
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3381 1 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0074 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.0293 0.0293
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0157 0.0403 0.0403
Plasmodium falciparum histone acetyltransferase GCN5 0.0042 0.0062 1
Trichomonas vaginalis conserved hypothetical protein 0.1392 0.408 0.8739
Echinococcus granulosus Protein patched homolog 1 0.1392 0.408 0.408
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1392 0.408 0.408
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0085 0.0085
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1586 0.4658 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0085 0.0085
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0157 0.0403 0.0403
Loa Loa (eye worm) hypothetical protein 0.1392 0.408 0.408
Schistosoma mansoni hypothetical protein 0.0183 0.0482 0.0482
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0084 0.0084
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0084 0.0084
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3381 1 0.5
Schistosoma mansoni hypothetical protein 0.0183 0.0482 0.0482
Loa Loa (eye worm) RNA binding protein 0.0064 0.0126 0.0126
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0084 0.0084
Loa Loa (eye worm) hypothetical protein 0.0034 0.0038 0.0038
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0126 0.0126
Echinococcus granulosus histone acetyltransferase KAT2B 0.0152 0.039 0.039
Brugia malayi acetyltransferase, GNAT family protein 0.0157 0.0403 0.0403
Loa Loa (eye worm) hypothetical protein 0.3381 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0084 0.0084
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.0293 0.0293
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1586 0.4658 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3381 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0038 0.0038
Echinococcus granulosus geminin 0.0183 0.0482 0.0482
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0128 0.0316 0.0316
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3381 1 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0074 0.0074
Echinococcus multilocularis protein patched 0.1392 0.408 0.408
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0126 0.0126
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0126 0.0126
Echinococcus multilocularis Niemann Pick C1 protein 0.1392 0.408 0.408
Brugia malayi RNA binding protein 0.0064 0.0126 0.0126

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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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