Detailed information for compound 410713

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.458 | Formula: C18H21N5S
  • H donors: 0 H acceptors: 3 LogP: 2.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nn(c2c1CCn1c2nnc1c1cscc1)C1CCCC1
  • InChi: 1S/C18H21N5S/c1-2-15-14-7-9-22-17(12-8-10-24-11-12)19-20-18(22)16(14)23(21-15)13-5-3-4-6-13/h8,10-11,13H,2-7,9H2,1H3
  • InChiKey: AJOWVHDRHWCPEK-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
Onchocerca volvulus Huntingtin homolog 0.0118 0.1427 0.2287
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0017 0.002 0.0035
Onchocerca volvulus 0.005 0.0469 0.0574
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0123 0.2053
Leishmania major phosphatidylinositol kinase related protein, putative 0.0018 0.002 0.0009
Loa Loa (eye worm) hypothetical protein 0.0428 0.5746 1
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.3327 0.3314
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0024 0.0111 0.0193
Brugia malayi Glycosyl hydrolases family 31 protein 0.0035 0.0264 0.0459
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0264 0.0244
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.2106 0.209
Entamoeba histolytica hypothetical protein 0.0024 0.0111 0.2029
Mycobacterium ulcerans short chain dehydrogenase 0.0053 0.0521 0.0055
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0024 0.0111 0.1818
Leishmania major alpha glucosidase II subunit, putative 0.0035 0.0264 0.4864
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0053 0.0521 1
Echinococcus granulosus intermediate filament protein 0.0027 0.0147 0.0291
Schistosoma mansoni alpha-glucosidase 0.0135 0.1666 0.3767
Trichomonas vaginalis maltase-glucoamylase, putative 0.0035 0.0264 0.0244
Trypanosoma brucei glucosidase, putative 0.0035 0.0264 0.4864
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] reductase, putative 0.005 0.0469 0.035
Schistosoma mansoni dihydropteridine reductase 0.005 0.0469 0.1027
Leishmania major oxidoreductase-like protein 0.0053 0.0521 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.005 0.0469 0.896
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0123 0.2053
Brugia malayi intermediate filament protein 0.0027 0.0147 0.0256
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.005 0.0469 0.0816
Loa Loa (eye worm) hypothetical protein 0.0033 0.0236 0.0376
Trypanosoma brucei oxidoreductase-like protein 0.0053 0.0521 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0264 0.5428
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.005 0.0469 0.1027
Echinococcus granulosus geminin 0.0331 0.439 1
Leishmania major dehydrogenase/oxidoreductase-like protein 0.005 0.0469 0.896
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.005 0.0469 0.1027
Loa Loa (eye worm) hypothetical protein 0.0025 0.0123 0.018
Loa Loa (eye worm) hypothetical protein 0.0118 0.1427 0.2458
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.2106 0.209
Brugia malayi Glycosyl hydrolases family 31 protein 0.0157 0.1972 0.3432
Echinococcus multilocularis musashi 0.0027 0.0147 0.0291
Brugia malayi hypothetical protein 0.0025 0.0123 0.0214
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.1972 0.4467
Onchocerca volvulus Glucosylceramidase homolog 0.0167 0.2106 0.3499
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.005 0.0469 0.045
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0733 1 1
Brugia malayi hypothetical protein 0.0428 0.5746 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0448 0.078
Loa Loa (eye worm) hypothetical protein 0.0027 0.0147 0.0222
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0264 0.0244
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0264 0.4864
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0236 0.041
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0157 0.1972 0.3409
Echinococcus granulosus serine protein kinase ATM 0.0024 0.0111 0.0208
Loa Loa (eye worm) hypothetical protein 0.0048 0.0448 0.0748
Loa Loa (eye worm) runx1 0.0054 0.0525 0.0882
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0147 0.0222
Echinococcus multilocularis lamin 0.0027 0.0147 0.0291
Trichomonas vaginalis sucrase-isomaltase, putative 0.0035 0.0264 0.0244
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.2106 0.209
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0448 0.078
Schistosoma mansoni intermediate filament proteins 0.0027 0.0147 0.0291
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0021 0.0064 0.0882
Trypanosoma brucei pteridine reductase 1 0.005 0.0469 0.896
Echinococcus multilocularis serine protein kinase ATM 0.0024 0.0111 0.0208
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0733 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.2106 0.209
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0264 0.0244
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.005 0.0469 0.1027
Leishmania major 3-oxoacyl-ACP reductase, putative 0.005 0.0469 0.896
Loa Loa (eye worm) hypothetical protein 0.0026 0.014 0.021
Schistosoma mansoni lozenge 0.0054 0.0525 0.1156
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0147 0.0256
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.2231 0.2216
Trichomonas vaginalis hypothetical protein 0.0733 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.3327 0.3314
Schistosoma mansoni lamin 0.0027 0.0147 0.0291
Onchocerca volvulus 0.0428 0.5746 1
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.3327 0.3314
Echinococcus multilocularis neutral alpha glucosidase AB 0.0035 0.0264 0.0557
Echinococcus granulosus lamin dm0 0.0027 0.0147 0.0291
Echinococcus multilocularis lamin dm0 0.0027 0.0147 0.0291
Schistosoma mansoni hypothetical protein 0.0331 0.439 1
Onchocerca volvulus 0.0091 0.1046 0.1606
Schistosoma mansoni alpha-glucosidase 0.0135 0.1666 0.3767
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0264 0.0244
Echinococcus multilocularis Protein lozenge 0.0054 0.0525 0.1156
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0264 0.0244
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.005 0.0469 0.045
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.005 0.0469 0.0783
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.0111 0.0091
Trichomonas vaginalis alpha-glucosidase, putative 0.0035 0.0264 0.0244
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0255 0.3327 0.5775
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0448 0.0748
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.3327 0.3314
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0123 0.0103
Schistosoma mansoni hypothetical protein 0.0331 0.439 1
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase 0.005 0.0469 0.035
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0733 1 1
Loa Loa (eye worm) oxidoreductase 0.005 0.0469 0.0783
Echinococcus granulosus lysosomal alpha glucosidase 0.0157 0.1972 0.4467
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0255 0.3327 0.579
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.0111 0.1818
Plasmodium falciparum enoyl-acyl carrier reductase 0.0733 1 1
Echinococcus granulosus lamin 0.0027 0.0147 0.0291
Loa Loa (eye worm) hypothetical protein 0.0021 0.0064 0.0077
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0733 1 1
Leishmania major pteridine reductase 1 0.0053 0.0521 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0264 0.4864
Loa Loa (eye worm) hypothetical protein 0.005 0.0469 0.0783
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.005 0.0469 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0053 0.0521 0.0055
Leishmania major hypothetical protein, conserved 0.0025 0.0123 0.2053
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0018 0.002 0.0009
Echinococcus multilocularis geminin 0.0331 0.439 1
Schistosoma mansoni hypothetical protein 0.0033 0.0236 0.0493
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.2106 0.209
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.005 0.0469 0.896
Echinococcus granulosus neutral alpha glucosidase AB 0.0035 0.0264 0.0557
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0024 0.0111 0.0208
Onchocerca volvulus 0.0053 0.0521 0.0667
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0053 0.0521 0.0055
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0733 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.2106 0.209
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0017 0.002 0.0035
Giardia lamblia GTOR 0.0017 0.002 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 0.1427 0.2458
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0123 0.2053
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0035 0.0264 0.0425
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0147 0.0222
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0053 0.0521 0.0055
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0035 0.0264 0.5428
Onchocerca volvulus Huntingtin homolog 0.0118 0.1427 0.2287
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.3327 0.3314
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.1972 0.4467
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0733 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.2231 0.2216
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.005 0.0469 0.896
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.2106 0.209
Schistosoma mansoni lamin 0.0027 0.0147 0.0291
Loa Loa (eye worm) retinol dehydrogenase 12 0.005 0.0469 0.0783
Schistosoma mansoni alpha glucosidase 0.0035 0.0264 0.0557
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0053 0.0521 0.0055
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0035 0.0264 0.0244
Loa Loa (eye worm) hypothetical protein 0.0428 0.5746 1
Trichomonas vaginalis glucosylceramidase, putative 0.0255 0.3327 0.3314
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0053 0.0521 0.0502
Brugia malayi hypothetical protein 0.0118 0.1427 0.2484
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0035 0.0264 0.0244
Leishmania major dehydrogenase/oxidoreductase-like protein 0.005 0.0469 0.896
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.005 0.0469 0.0816
Toxoplasma gondii FATC domain-containing protein 0.0024 0.0111 0.0091

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.12 uM Inhibition of human eosinophil phosphodiesterase ChEMBL. 17228876

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

1 literature reference was collected for this gene.

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