Detailed information for compound 1190028

Basic information

Technical information
  • TDR Targets ID: 1190028
  • Name: 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazi n-3-yl]sulfanyl]-N-cyclopentylacetamide
  • MW: 510.605 | Formula: C26H30N4O5S
  • H donors: 1 H acceptors: 4 LogP: 3.86 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OC)c1nc(SCC(=O)NC2CCCC2)nnc1c1ccc(c(c1)OC)OC
  • InChi: 1S/C26H30N4O5S/c1-32-19-11-9-16(13-21(19)34-3)24-25(17-10-12-20(33-2)22(14-17)35-4)29-30-26(28-24)36-15-23(31)27-18-7-5-6-8-18/h9-14,18H,5-8,15H2,1-4H3,(H,27,31)
  • InChiKey: NIORUCCFMZRAPF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-cyclopentyl-acetamide
  • 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]thio]-N-cyclopentylacetamide
  • 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]thio]-N-cyclopentyl-acetamide
  • 2-[[5,6-bis(3,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-cyclopentyl-ethanamide
  • NCGC00137952-01
  • K216-2568

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
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
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0526 0.0526
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0027 0.2803 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0526 0.0526
Echinococcus multilocularis lamin 0.0033 0.3588 0.3588
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0526 0.0526
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.2803 1
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0526 0.0526
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.18 0.18
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.2803 1
Brugia malayi nuclear receptor NHR-88 0.0012 0.0526 0.0526
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0526 0.0526
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0526 0.0526
Entamoeba histolytica acyl-CoA synthetase, putative 0.0027 0.2803 1
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0008 0 0.5
Brugia malayi intermediate filament protein 0.0033 0.3588 0.3588
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0526 0.0526
Loa Loa (eye worm) hypothetical protein 0.002 0.18 0.18
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0526 0.0526
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0526 0.0526
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0526 0.0526
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0526 0.0526
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0526 0.0526
Brugia malayi AMP-binding enzyme family protein 0.0027 0.2803 0.2803
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0526 0.0526
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.1381 0.1381
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0526 0.0526
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0027 0.2803 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.1638 0.5844
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0526 0.0526
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.1381 0.1381
Onchocerca volvulus 0.0033 0.3588 1
Loa Loa (eye worm) hypothetical protein 0.002 0.18 0.18
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0008 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0526 0.0526
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.2803 1
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.3501 0.3501
Schistosoma mansoni lamin 0.0033 0.3588 0.3588
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0526 0.0526
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0526 0.1467
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.18 0.18
Echinococcus multilocularis lamin dm0 0.0033 0.3588 0.3588
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0526 0.0526
Loa Loa (eye worm) hypothetical protein 0.0012 0.0526 0.0526
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0526 0.0526
Loa Loa (eye worm) hypothetical protein 0.0012 0.0526 0.0526
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0526 0.0526
Echinococcus granulosus lamin dm0 0.0033 0.3588 0.3588
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0526 0.0526
Schistosoma mansoni coup transcription factor 0.0012 0.0526 0.0526
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0526 0.0526
Brugia malayi TAR-binding protein 0.0076 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0526 0.0526
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0526 0.0526
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0526 0.0526
Mycobacterium ulcerans fatty-acid-CoA ligase 0.002 0.18 0.6421
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0526 0.0526
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Onchocerca volvulus 0.0033 0.3588 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.2803 1
Brugia malayi steroid hormone receptor 0.0012 0.0526 0.0526
Loa Loa (eye worm) hypothetical protein 0.0012 0.0526 0.0526
Plasmodium vivax acyl-CoA synthetase, putative 0.002 0.18 1
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0526 0.0526
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0526 0.0526
Loa Loa (eye worm) hypothetical protein 0.002 0.18 0.18
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0526 0.0526
Loa Loa (eye worm) hypothetical protein 0.0033 0.3588 0.3588
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0526 0.1467
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0526 0.0526
Leishmania major 4-coumarate:coa ligase-like protein 0.0027 0.2803 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.2803 0.2803
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0526 0.0526
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0526 0.0526
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0526 0.0526
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.1638 0.5844
Loa Loa (eye worm) hypothetical protein 0.0012 0.0526 0.0526
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0008 0 0.5
Schistosoma mansoni lamin 0.0033 0.3588 0.3588
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0526 0.0526
Brugia malayi ecdysteroid receptor 0.0012 0.0526 0.0526
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0526 0.0526
Echinococcus granulosus intermediate filament protein 0.0033 0.3588 0.3588
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0526 0.0526
Onchocerca volvulus 0.0027 0.2803 0.7811
Plasmodium falciparum acyl-CoA synthetase 0.002 0.18 1
Brugia malayi AMP-binding enzyme family protein 0.0027 0.2803 0.2803
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0526 0.0526
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0526 0.0526
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0526 0.0526
Echinococcus multilocularis musashi 0.0033 0.3588 0.3588
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.1042 0.1042
Loa Loa (eye worm) hypothetical protein 0.0015 0.1042 0.1042
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0008 0 0.5
Trichomonas vaginalis antibiotic synthetase, putative 0.0008 0 0.5
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0027 0.2803 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.1129 0.1129
Brugia malayi AMP-binding enzyme family protein 0.0027 0.2803 0.2803
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.1129 0.1129
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0526 0.0526
Echinococcus granulosus lamin 0.0033 0.3588 0.3588
Loa Loa (eye worm) hypothetical protein 0.0012 0.0526 0.0526
Brugia malayi nuclear hormone receptor 0.0012 0.0526 0.0526
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0008 0 0.5
Entamoeba histolytica acyl-coA synthetase, putative 0.0027 0.2803 1
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0008 0 0.5
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.1638 0.5844
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.002 0.18 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.2803 0.2803
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0019 0.1638 0.5844
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0027 0.2803 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0526 0.0526
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.3588 0.3588
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0526 0.0526
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0526 0.0526
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0526 0.0526
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0027 0.2803 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.3588 0.3588
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0526 0.0526
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0526 0.0526
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.2803 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0027 0.2803 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.3588 0.3588
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.1129 0.1129
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0526 0.0526
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.2803 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0526 0.0526
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0526 0.0526
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.2803 0.2803
Loa Loa (eye worm) intermediate filament protein 0.0033 0.3588 0.3588
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0526 0.0526
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.002 0.18 0.6421
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0526 0.0526
Toxoplasma gondii propionate-CoA ligase 0.0008 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0526 0.0526
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0526 0.0526
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0526 0.1467
Mycobacterium ulcerans acyl-CoA synthetase 0.0027 0.2803 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0526 0.0526
Loa Loa (eye worm) hypothetical protein 0.0012 0.0526 0.0526
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0526 0.0526
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0027 0.2803 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0526 0.0526
Mycobacterium ulcerans hypothetical protein 0.0027 0.2803 1
Onchocerca volvulus 0.0012 0.0526 0.1467

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3548 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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