Detailed information for compound 1280518

Basic information

Technical information
  • TDR Targets ID: 1280518
  • Name: MLS000334260
  • MW: 422.546 | Formula: C22H26N6OS
  • H donors: 3 H acceptors: 4 LogP: 4.41 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1Nc1nc(CSCC(=O)Nc2ccc(c(c2)C)C)nc(n1)N
  • InChi: 1S/C22H26N6OS/c1-4-16-7-5-6-8-18(16)25-22-27-19(26-21(23)28-22)12-30-13-20(29)24-17-10-9-14(2)15(3)11-17/h5-11H,4,12-13H2,1-3H3,(H,24,29)(H3,23,25,26,27,28)
  • InChiKey: WLIQHIXECLOUBR-UHFFFAOYSA-N  

Network

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Synonyms

  • SMR000249018
  • ZINC02617538
  • T5256620

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0075 0.0239 0.5
Schistosoma mansoni hexokinase 0.1441 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0317 0.1968 0.1771
Loa Loa (eye worm) prolyl oligopeptidase 0.0075 0.0239 0.0239
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0075 0.0239 0.5
Mycobacterium tuberculosis Probable peptidase 0.0075 0.0239 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0239 0.0239
Loa Loa (eye worm) hypothetical protein 0.0458 0.2979 0.2979
Echinococcus granulosus hexokinase 0.1441 1 1
Loa Loa (eye worm) hypothetical protein 0.0983 0.6727 0.6727
Loa Loa (eye worm) hexokinase 0.0446 0.2891 0.2891
Trypanosoma cruzi hexokinase, putative 0.1441 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0075 0.0239 0.0239
Loa Loa (eye worm) hypothetical protein 0.0075 0.0239 0.0239
Brugia malayi Hexokinase family protein 0.0904 0.6164 0.6164
Plasmodium falciparum hexokinase 0.1441 1 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0075 0.0239 0.0119
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0317 0.1968 0.1771
Loa Loa (eye worm) hexokinase 0.1441 1 1
Schistosoma mansoni hypothetical protein 0.0058 0.0122 0.0122
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0122 0.0122
Leishmania major hexokinase, putative 0.1441 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0075 0.0239 0.5
Trypanosoma brucei hexokinase, putative 0.1441 1 1
Echinococcus multilocularis hexokinase 0.1441 1 1
Echinococcus multilocularis hexokinase type 2 0.1441 1 1
Onchocerca volvulus 0.1441 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0942 0.6433 0.6345
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0075 0.0239 0.5
Leishmania major hexokinase, putative 0.1441 1 1
Brugia malayi hexokinase type II 0.0458 0.2979 0.2979
Toxoplasma gondii hexokinase 0.1441 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0075 0.0239 0.0239
Entamoeba histolytica hexokinase 2 0.1441 1 1
Brugia malayi hypothetical protein 0.0286 0.1746 0.1746
Brugia malayi hypothetical protein 0.0242 0.1435 0.1435
Brugia malayi Hexokinase family protein 0.0446 0.2891 0.2891
Echinococcus multilocularis hexokinase 0.1441 1 1
Onchocerca volvulus 0.1441 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0317 0.1968 0.1771
Schistosoma mansoni survival motor neuron protein 0.0058 0.0122 0.0122
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0075 0.0239 0.0239
Loa Loa (eye worm) hexokinase 0.0904 0.6164 0.6164
Trypanosoma brucei hexokinase 0.1441 1 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0317 0.1968 0.1771
Echinococcus granulosus Dipeptidyl peptidase 9 0.0317 0.1968 0.1771
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0075 0.0239 0.0239
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0317 0.1968 0.1771
Loa Loa (eye worm) hypothetical protein 0.0242 0.1435 0.1435
Loa Loa (eye worm) hypothetical protein 0.0458 0.2979 0.2979
Plasmodium vivax hexokinase, putative 0.1441 1 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0239 0.0239
Echinococcus granulosus hexokinase type 2 0.1441 1 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.1746 0.1746
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0075 0.0239 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0136 0.0136
Trypanosoma brucei hexokinase 0.1441 1 1
Treponema pallidum hexokinase (hxk) 0.1441 1 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0317 0.1968 0.1771
Onchocerca volvulus 0.1441 1 1
Echinococcus granulosus hexokinase 0.1441 1 1
Onchocerca volvulus 0.0904 0.6164 0.6117
Loa Loa (eye worm) hexokinase type II 0.1441 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1746 0.1543
Giardia lamblia Alanyl dipeptidyl peptidase 0.0075 0.0239 0.5
Echinococcus multilocularis hexokinase 0.1441 1 1
Brugia malayi prolyl oligopeptidase family protein 0.0075 0.0239 0.0239
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1746 0.1543
Brugia malayi prolyl oligopeptidase family protein 0.0317 0.1968 0.1968
Giardia lamblia Alanyl dipeptidyl peptidase 0.0075 0.0239 0.5
Entamoeba histolytica hexokinase 1 0.1441 1 1
Brugia malayi Hexokinase family protein 0.1441 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0136 0.0136
Loa Loa (eye worm) hexokinase 0.1441 1 1
Trypanosoma cruzi hexokinase, putative 0.1441 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0317 0.1968 0.1771
Echinococcus granulosus hexokinase 0.1441 1 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0942 0.6433 0.6389
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0942 0.6433 0.6345
Loa Loa (eye worm) prolyl oligopeptidase 0.0942 0.6433 0.6433
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0317 0.1968 0.1968
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0942 0.6433 0.6433
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0075 0.0239 0.0239
Onchocerca volvulus Hexokinase homolog 0.0904 0.6164 0.6117
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0136 0.0136
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0075 0.0239 0.0239
Trichomonas vaginalis conserved hypothetical protein 0.0075 0.0239 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0136 0.0136
Brugia malayi prolyl oligopeptidase family protein 0.0942 0.6433 0.6433

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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