Detailed information for compound 1181762

Basic information

Technical information
  • TDR Targets ID: 1181762
  • Name: 3-[12-(5-oxo-2H-1,2,4-thiadiazol-3-yl)dodecyl ]-2H-1,2,4-thiadiazol-5-one
  • MW: 370.533 | Formula: C16H26N4O2S2
  • H donors: 2 H acceptors: 2 LogP: 4.5 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1snc([nH]1)CCCCCCCCCCCCc1nsc(=O)[nH]1
  • InChi: 1S/C16H26N4O2S2/c21-15-17-13(19-23-15)11-9-7-5-3-1-2-4-6-8-10-12-14-18-16(22)24-20-14/h1-12H2,(H,17,19,21)(H,18,20,22)
  • InChiKey: UYARUNQYZUBSKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[12-(5-keto-2H-1,2,4-thiadiazol-3-yl)dodecyl]-2H-1,2,4-thiadiazol-5-one

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
Echinococcus granulosus SAM and MBT domain containing protein 0.0462566 0.475794 0.839852
Schistosoma mansoni nAChR subunit 0.0171041 0.155107 0.155107
Echinococcus multilocularis histone acetyltransferase myst3 0.00447938 0.0162323 0.0286527
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0171041 0.155107 0.268187
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0545043 0.566521 1
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0171041 0.155107 0.27379
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00788976 0.0537475 0.0929314
Loa Loa (eye worm) hypothetical protein 0.00921432 0.068318 0.118124
Loa Loa (eye worm) hypothetical protein 0.00921432 0.068318 0.118124
Brugia malayi mbt repeat family protein 0.0321702 0.320838 0.554741
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Onchocerca volvulus 0.00921432 0.068318 0.027774
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0171041 0.155107 0.155107
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0171041 0.155107 0.27379
Onchocerca volvulus 0.0171041 0.155107 0.193211
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0171041 0.155107 0.27379
Loa Loa (eye worm) hypothetical protein 0.00481578 0.0199328 0.0344646
Brugia malayi Metabotropic glutamate receptor precursor. 0.00391183 0.00998908 0.0172715
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00788976 0.0537475 0.0929314
Echinococcus multilocularis chromobox protein 2 0.0192785 0.179026 0.31601
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.00921432 0.068318 0.118124
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Echinococcus granulosus gamma aminobutyric acid receptor subunit 0.00788976 0.0537475 0.0948729
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.00921432 0.068318 0.118124
Schistosoma mansoni nAChR subunit 0.0171041 0.155107 0.155107
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Brugia malayi hypothetical protein 0.00788976 0.0537475 0.0929314
Echinococcus granulosus polycomb protein SCMH1 0.0298899 0.295755 0.522055
Echinococcus multilocularis glycine receptor subunit beta 0.0171041 0.155107 0.27379
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.00921432 0.068318 0.118124
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0121157 0.100234 0.17693
Loa Loa (eye worm) ACC-1 protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Schistosoma mansoni nAChR subunit 0.0171041 0.155107 0.155107
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.00921432 0.068318 0.068318
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.00921432 0.068318 0.068318
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Echinococcus multilocularis nicotinic acetylcholine receptor subunit type 0.00788976 0.0537475 0.0948729
Onchocerca volvulus 0.0171041 0.155107 0.193211
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0171041 0.155107 0.268187
Echinococcus granulosus glycine receptor subunit beta 0.0171041 0.155107 0.27379
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0538358 0.559167 0.987019
Loa Loa (eye worm) hypothetical protein 0.00921432 0.068318 0.118124
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Echinococcus granulosus glycine receptor subunit alpha 1 0.0171041 0.155107 0.27379
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.00444797 0.0158868 0.0158868
Onchocerca volvulus 0.0394084 0.400461 0.660898
Loa Loa (eye worm) mbt repeat family protein 0.0321702 0.320838 0.554741
Echinococcus granulosus glycine receptor subunit beta 0.0171041 0.155107 0.27379
Echinococcus multilocularis metabotropic glutamate receptor 2 0.00327691 0.00300478 0.00530392
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0171041 0.155107 0.268187
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0545043 0.566521 1
Loa Loa (eye worm) hypothetical protein 0.0394084 0.400461 0.692411
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0126674 0.106303 0.183802
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Echinococcus multilocularis lysine specific demethylase 5A 0.00785228 0.0533351 0.094145
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0171041 0.155107 0.268187
Brugia malayi Cation transporter family protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0545043 0.566521 0.979535
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0171041 0.155107 0.268187
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.00921432 0.068318 0.118124
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.00354401 0.005943 0.0102757
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Brugia malayi hypothetical protein 0.00788976 0.0537475 0.0929314
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Loa Loa (eye worm) glutamate receptor 0.00391183 0.00998908 0.0172715
Entamoeba histolytica hypothetical protein 0.00921432 0.068318 0.5
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0171041 0.155107 0.27379
Schistosoma mansoni nAChR subunit 0.0171041 0.155107 0.155107
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Echinococcus multilocularis metabotropic glutamate receptor 5 0.00481578 0.0199328 0.0351847
Loa Loa (eye worm) hypothetical protein 0.0545043 0.566521 0.979535
Echinococcus granulosus lysine specific demethylase 5A 0.00984911 0.0753008 0.132918
Schistosoma mansoni nAChR subunit 0.0171041 0.155107 0.155107
Loa Loa (eye worm) hypothetical protein 0.00921432 0.068318 0.118124
Brugia malayi jmjC domain containing protein 0.0143754 0.125091 0.216286
Loa Loa (eye worm) hypothetical protein 0.00921432 0.068318 0.118124
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0126674 0.106303 0.187642
Echinococcus granulosus glycine receptor subunit alpha 1 0.0171041 0.155107 0.27379
Echinococcus multilocularis polycomb protein SCMH1 0.0298899 0.295755 0.522055
Echinococcus multilocularis nAChR subunit 0.00921432 0.068318 0.120592
Loa Loa (eye worm) ACC-1 protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Onchocerca volvulus 0.0394084 0.400461 0.660898
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Brugia malayi hypothetical protein 0.00788976 0.0537475 0.0929314
Schistosoma mansoni neurotransmitter gated ion channel 0.00921432 0.068318 0.068318
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Brugia malayi hypothetical protein 0.00788976 0.0537475 0.0929314
Echinococcus multilocularis histone acetyltransferase MYST2 0.0126674 0.106303 0.187642
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0545043 0.566521 1
Schistosoma mansoni acetylcholine receptor subunit beta 0.00788976 0.0537475 0.0537475
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.00788976 0.0537475 0.0948729
Echinococcus granulosus chromobox protein 2 0.0192785 0.179026 0.31601
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0171041 0.155107 0.155107
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0171041 0.155107 0.27379
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.00788976 0.0537475 0.0929314
Echinococcus multilocularis gamma aminobutyric acid receptor subunit 0.00788976 0.0537475 0.0948729
Loa Loa (eye worm) hypothetical protein 0.0394084 0.400461 0.692411
Brugia malayi hypothetical protein 0.00788976 0.0537475 0.0929314
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0171041 0.155107 0.155107
Toxoplasma gondii PLU-1 family protein 0.00452624 0.0167478 1
Loa Loa (eye worm) neuronal acetylcholine receptor protein 0.00788976 0.0537475 0.0929314
Echinococcus granulosus metabotropic glutamate receptor 5 0.00481578 0.0199328 0.0351847
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0126674 0.106303 0.187642
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0171041 0.155107 0.268187
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.042548 0.434997 0.76784
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0171041 0.155107 0.27379
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Schistosoma mansoni jumonji/arid domain-containing protein 0.00984911 0.0753008 0.0753008
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.00921432 0.068318 0.118124
Schistosoma mansoni phd finger protein 0.00447938 0.0162323 0.0162323
Brugia malayi Cation transporter family protein 0.0394084 0.400461 0.692411
Onchocerca volvulus Putative nachr subunit 0.0545043 0.566521 0.977438
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0462566 0.475794 0.475794
Schistosoma mansoni acetylcholine receptor-related 0.00788976 0.0537475 0.0537475
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0545043 0.566521 1
Schistosoma mansoni sex comb on midleg homolog 0.0298899 0.295755 0.295755
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0171041 0.155107 0.268187
Onchocerca volvulus 0.0171041 0.155107 0.193211
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0171041 0.155107 0.268187
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0171041 0.155107 0.27379
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) acetylcholine receptor protein 0.00788976 0.0537475 0.0929314
Schistosoma mansoni nAChR subunit 0.00788976 0.0537475 0.0537475
Onchocerca volvulus 0.0346527 0.348147 0.561179
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0555803 0.578357 1
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0394084 0.400461 0.400461
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0171041 0.155107 0.268187
Schistosoma mansoni sex comb on midleg homolog 0.0298899 0.295755 0.295755
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0545043 0.566521 0.979535
Brugia malayi mbt repeat family protein 0.0555803 0.578357 1
Loa Loa (eye worm) hypothetical protein 0.0555803 0.578357 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.00327691 0.00300478 0.00530392
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.00788976 0.0537475 0.0948729
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0171041 0.155107 0.27379
Schistosoma mansoni metabotropic glutamate receptor 0.00327691 0.00300478 0.00300478
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0171041 0.155107 0.155107
Loa Loa (eye worm) GABA receptor subunit 0.00921432 0.068318 0.118124
Schistosoma mansoni jumonji/arid domain-containing protein 0.00984911 0.0753008 0.0753008
Loa Loa (eye worm) jmjC domain-containing protein 0.0143754 0.125091 0.216286
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0171041 0.155107 0.268187
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0545043 0.566521 1
Brugia malayi Neuronal acetylcholine receptor protein, alpha-2 chain precursor 0.00788976 0.0537475 0.0929314
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0538358 0.559167 0.987019
Echinococcus multilocularis nAChR subunit 0.0171041 0.155107 0.27379
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.0126674 0.106303 0.183802
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Echinococcus granulosus histone acetyltransferase myst3 0.00447938 0.0162323 0.0286527
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0121157 0.100234 0.17693
Schistosoma mansoni nAChR subunit 0.0171041 0.155107 0.155107
Loa Loa (eye worm) MBCTL1 0.0126674 0.106303 0.183802
Loa Loa (eye worm) hypothetical protein 0.0315186 0.313671 0.542349
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0171041 0.155107 0.268187
Onchocerca volvulus 0.0394084 0.400461 0.660898
Schistosoma mansoni neurotransmitter gated ion channel 0.00788976 0.0537475 0.0537475
Brugia malayi excitatory GABA receptor EXP-1A 0.0171041 0.155107 0.268187
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0171041 0.155107 0.268187
Echinococcus granulosus nAChR subunit 0.0171041 0.155107 0.27379
Brugia malayi Cation transporter family protein 0.0171041 0.155107 0.268187
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Schistosoma mansoni nAChR subunit 0.00788976 0.0537475 0.0537475
Loa Loa (eye worm) hypothetical protein 0.00788976 0.0537475 0.0929314
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0171041 0.155107 0.27379
Echinococcus multilocularis glycine receptor subunit beta 0.0171041 0.155107 0.27379
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0394084 0.400461 0.400461
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0171041 0.155107 0.268187
Echinococcus granulosus glycine receptor subunit alpha 1 0.0171041 0.155107 0.27379
Brugia malayi Acetylcholine receptor protein, alpha-like chain 1 precursor 0.00788976 0.0537475 0.0929314
Echinococcus multilocularis SAM and MBT domain containing protein 0.0462566 0.475794 0.839852
Echinococcus granulosus nAChR subunit 0.00921432 0.068318 0.120592
Loa Loa (eye worm) hypothetical protein 0.0171041 0.155107 0.268187
Schistosoma mansoni neurotransmitter gated ion channel 0.00788976 0.0537475 0.0537475
Schistosoma mansoni hypothetical protein 0.0939106 1 1
Schistosoma mansoni chromobox protein 0.0192785 0.179026 0.179026
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0171041 0.155107 0.27379
Schistosoma mansoni hypothetical protein 0.042548 0.434997 0.434997
Loa Loa (eye worm) hypothetical protein 0.00921432 0.068318 0.118124
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0171041 0.155107 0.268187
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.042548 0.434997 0.76784
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.00921432 0.068318 0.118124
Echinococcus granulosus histone acetyltransferase MYST2 0.0126674 0.106303 0.187642
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0545043 0.566521 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.00788976 0.0537475 0.0929314
Onchocerca volvulus 0.00921432 0.068318 0.027774
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.00788976 0.0537475 0.0929314
Schistosoma mansoni myelin transcription factor 1 myt1 0.0126674 0.106303 0.106303
Schistosoma mansoni nAChR subunit 0.0171041 0.155107 0.155107
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0171041 0.155107 0.27379
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0171041 0.155107 0.27379
Loa Loa (eye worm) LGC-31 protein 0.0171041 0.155107 0.268187

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 17.5 nM Antimalarial activity after 48 hrs against chloroquine-sensitive Plasmodium falciparum Nigerian by [3H]hypoxanthine uptake ChEMBL. 19124242

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 19124242

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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