Detailed information for compound 1481944

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.974 | Formula: C23H24ClN3O2S
  • H donors: 2 H acceptors: 2 LogP: 4.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCCC1CNC(=O)c1ccc2c(c1)[nH]c(=O)/c(=C\c1ccccc1Cl)/s2
  • InChi: 1S/C23H24ClN3O2S/c1-2-27-11-5-7-17(27)14-25-22(28)16-9-10-20-19(12-16)26-23(29)21(30-20)13-15-6-3-4-8-18(15)24/h3-4,6,8-10,12-13,17H,2,5,7,11,14H2,1H3,(H,25,28)(H,26,29)/b21-13+
  • InChiKey: NUCLMBZORIKRLO-FYJGNVAPSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Plasmodium berghei glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Glucose-6-phosphate 1-dehydrogenase (EC 1.1.1.49), related Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium yoelii Glucose-6-phosphate dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania mexicana glucose-6-phosphate dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Treponema pallidum glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Schistosoma japonicum ko:K00036 glucose-6-phosphate 1-dehydrogenase [EC1.1.1.49], putative Get druggable targets OG5_127121 All targets in OG5_127121
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium berghei glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium knowlesi glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania infantum glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Theileria parva glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Candida albicans likely glucose-6-phosphate dehydrogenase similar to S. cerevisiae ZWF1 (YNL241C) Get druggable targets OG5_127121 All targets in OG5_127121
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania braziliensis glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Neospora caninum Glucose-6-phosphate 1-dehydrogenase (EC 1.1.1.49), related Get druggable targets OG5_127121 All targets in OG5_127121
Leishmania donovani glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma brucei gambiense glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Trypanosoma congolense glucose-6-phosphate 1-dehydrogenase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Brugia malayi glucose-6-phosphate dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase Get druggable targets OG5_127121 All targets in OG5_127121
Trichomonas vaginalis 6-phosphogluconolactonase, putative Get druggable targets OG5_127121 All targets in OG5_127121
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121
Candida albicans likely glucose-6-phosphate dehydrogenase similar to S. cerevisiae ZWF1 (YNL241C) Get druggable targets OG5_127121 All targets in OG5_127121
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) Get druggable targets OG5_127121 All targets in OG5_127121
Babesia bovis glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase Get druggable targets OG5_127121 All targets in OG5_127121
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase Get druggable targets OG5_127121 All targets in OG5_127121

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 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.0273 1 1
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0263 0.9528 1
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0273 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0273 1 0.5
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.0273 1 0.5
Onchocerca volvulus 0.0182 0.5752 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.5752 0.6037
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0087 0.1264 0.0142
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.0273 1 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.395 0.4146
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0263 0.9528 0.5
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0263 0.9528 0.5
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0091 0.1456 0.5
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0263 0.9528 0.5
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0263 0.9528 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.395 0.4146
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.0263 0.9528 0.5
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.0273 1 0.5
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0263 0.9528 1
Brugia malayi glucose-6-phosphate dehydrogenase 0.0263 0.9528 1
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0263 0.9528 1
Brugia malayi hypothetical protein 0.0182 0.5752 0.6037
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.395 0.4146
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0263 0.9528 0.5
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0263 0.9528 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.08 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) = 8.01 uM PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) > 80 uM PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
IC50 (functional) > 80 uM PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696] ChEMBL. No reference
Potency (functional) 1.7783 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) 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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