Detailed information for compound 454642

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.488 | Formula: C18H24N6OS
  • H donors: 1 H acceptors: 3 LogP: 0.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccnc(c1)N1CCN(CC1)[C@@H]1CN[C@@H](C1)C(=O)N1CSCC1
  • InChi: 1S/C18H24N6OS/c19-11-14-1-2-20-17(9-14)23-5-3-22(4-6-23)15-10-16(21-12-15)18(25)24-7-8-26-13-24/h1-2,9,15-16,21H,3-8,10,12-13H2/t15-,16-/m0/s1
  • InChiKey: KADMBDCTIGXDBC-HOTGVXAUSA-N  


Substructure search Similarity search

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 dipeptidyl-peptidase 4 Starlite/ChEMBL References
Rattus norvegicus Dipeptidyl peptidase IV Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Dipeptidyl peptidase IV   767 aa 789 aa 30.2 %
Candida albicans dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor Dipeptidyl peptidase IV   767 aa 814 aa 25.6 %
Onchocerca volvulus Dipeptidyl peptidase IV   767 aa 637 aa 27.0 %
Candida albicans dipeptidyl aminopeptidase similar to S. cerevisiae STE13 (YOR219C) involved in maturation of alpha-factor Dipeptidyl peptidase IV   767 aa 814 aa 25.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0418 1 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.6426 0.6426
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0286 0.6426 0.6426
Brugia malayi Nuclear hormone receptor-like 1 0.0151 0.2778 0.2778
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0141 0.2494 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0286 0.6426 0.6426
Loa Loa (eye worm) hypothetical protein 0.0286 0.6426 0.6426
Loa Loa (eye worm) hypothetical protein 0.0151 0.2778 0.2778
Echinococcus multilocularis ecdysone induced protein 78C 0.0286 0.6426 0.6426
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0141 0.2494 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.6426 0.6426
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0286 0.6426 0.6426
Loa Loa (eye worm) nuclear receptor NHR-67 0.0135 0.2341 0.2341
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0286 0.6426 0.6426
Echinococcus granulosus FTZ F1 alpha 0.0286 0.6426 0.6426
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0141 0.2494 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.6426 0.6426
Mycobacterium tuberculosis Probable oxidoreductase 0.0127 0.2119 1
Echinococcus granulosus nuclear receptor nhr 48 0.0135 0.2341 0.2341
Schistosoma mansoni nuclear hormone receptor 0.0135 0.2341 0.2341
Brugia malayi ecdysteroid receptor 0.0286 0.6426 0.6426
Plasmodium falciparum thioredoxin reductase 0.005 0.0044 0.5
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0151 0.2778 0.2778
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0114 0.1775 0.8342
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0135 0.2341 0.2341
Schistosoma mansoni nuclear hormone receptor 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0141 0.2494 1
Brugia malayi Nuclear hormone receptor-like 1 0.0151 0.2778 0.2778
Brugia malayi nuclear receptor NHR-88 0.0135 0.2341 0.2341
Plasmodium vivax thioredoxin reductase, putative 0.005 0.0044 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0286 0.6426 0.6426
Plasmodium falciparum glutathione reductase 0.005 0.0044 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0286 0.6426 0.6426
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Brugia malayi hypothetical protein 0.0151 0.2778 0.2778
Echinococcus granulosus Dipeptidyl peptidase 9 0.0141 0.2494 0.2494
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0286 0.6426 0.6426
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Onchocerca volvulus 0.0286 0.6426 0.5334
Brugia malayi conserved hypotetical protein 0.0135 0.2341 0.2341
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0151 0.2778 0.2778
Brugia malayi ecdysone receptor 0.0135 0.2341 0.2341
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0151 0.2778 0.2778
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0286 0.6426 0.6426
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0114 0.1775 0.8342
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0418 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0286 0.6426 0.6426
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0286 0.6426 0.6426
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0286 0.6426 0.6426
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0286 0.6426 0.6426
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0151 0.2778 0.2778
Loa Loa (eye worm) hypothetical protein 0.0151 0.2778 0.2778
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0286 0.6426 0.6426
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0117 0.0117
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0141 0.2494 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0286 0.6426 0.6426
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0135 0.2341 0.2341
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0286 0.6426 0.6426
Schistosoma mansoni zinc finger protein 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0286 0.6426 0.6426
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0286 0.6426 0.6426
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0286 0.6426 0.6426
Brugia malayi tailless protein 0.0135 0.2341 0.2341
Schistosoma mansoni retinoic acid receptor RXR 0.0286 0.6426 0.6426
Schistosoma mansoni thyroid hormone receptor 0.0286 0.6426 0.6426
Brugia malayi hypothetical protein 0.0108 0.1598 0.1598
Brugia malayi Steroid receptor seven-up type 2 0.0286 0.6426 0.6426
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0286 0.6426 0.6426
Brugia malayi photoreceptor-specific nuclear receptor 0.0286 0.6426 0.6426
Echinococcus multilocularis FTZ F1 alpha 0.0286 0.6426 0.6426
Brugia malayi nuclear hormone receptor 0.0286 0.6426 0.6426
Schistosoma mansoni nuclear receptor 0.0135 0.2341 0.2341
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0286 0.6426 0.6426
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0127 0.2119 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0151 0.2778 0.2778
Schistosoma mansoni RAR-like nuclear receptor 0.0286 0.6426 0.6426
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Echinococcus granulosus thioredoxin glutathione reductase 0.005 0.0044 0.0044
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0286 0.6426 0.6426
Echinococcus multilocularis nuclear receptor nhr 48 0.0135 0.2341 0.2341
Loa Loa (eye worm) thioredoxin reductase 0.005 0.0044 0.0044
Brugia malayi prolyl oligopeptidase family protein 0.0141 0.2494 0.2494
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0286 0.6426 0.6426
Loa Loa (eye worm) hypothetical protein 0.0151 0.2778 0.2778
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0286 0.6426 0.6426
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0286 0.6426 0.6426
Brugia malayi nuclear receptor NHR-88 0.0286 0.6426 0.6426
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0286 0.6426 0.6426
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0135 0.2341 0.2341
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0135 0.2341 0.2341
Brugia malayi hypothetical protein 0.0135 0.2341 0.2341
Brugia malayi orphan nuclear receptor NR2E1 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Plasmodium vivax glutathione reductase, putative 0.005 0.0044 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0286 0.6426 0.6426
Loa Loa (eye worm) nuclear hormone receptor 0.0135 0.2341 0.2341
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0135 0.2341 0.2341
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0286 0.6426 0.6426
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0286 0.6426 0.6426
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0127 0.2119 1
Brugia malayi hypothetical protein 0.0135 0.2341 0.2341
Schistosoma mansoni steroid hormone receptor ad4bp 0.0286 0.6426 0.6426
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0286 0.6426 0.6426
Loa Loa (eye worm) prolyl oligopeptidase 0.0418 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Schistosoma mansoni nuclear receptor nhr-48 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Loa Loa (eye worm) steroid hormone receptor 0.0286 0.6426 0.6426
Brugia malayi Nuclear hormone receptor E75 0.0135 0.2341 0.2341
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0135 0.2341 0.2341
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0135 0.2341 0.2341
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0286 0.6426 0.6426
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0286 0.6426 0.6426
Loa Loa (eye worm) hypothetical protein 0.0151 0.2778 0.2778
Loa Loa (eye worm) hypothetical protein 0.0286 0.6426 0.6426
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0286 0.6426 0.6426
Echinococcus granulosus thyroid hormone receptor alpha 0.0135 0.2341 0.2341
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0286 0.6426 0.6426
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0286 0.6426 0.6426
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0135 0.2341 0.2341
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0114 0.1775 0.8342
Echinococcus granulosus ecdysone induced protein 78C 0.0286 0.6426 0.6426
Schistosoma mansoni thyroid hormone receptor 0.0286 0.6426 0.6426
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0286 0.6426 0.6426
Mycobacterium tuberculosis Probable reductase 0.0114 0.1775 0.8342
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0286 0.6426 0.6426
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0286 0.6426 0.6426
Echinococcus granulosus Nuclear hormone receptor HR96 0.0135 0.2341 0.2341
Mycobacterium tuberculosis Probable dehydrogenase 0.0114 0.1775 0.8342
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0117 0.0117
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0141 0.2494 0.2494
Loa Loa (eye worm) DR-78 0.0135 0.2341 0.2341
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0141 0.2494 0.2494
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0286 0.6426 0.6426
Brugia malayi nuclear receptor NHR-67 0.0135 0.2341 0.2341
Brugia malayi nuclear hormone receptor family member nhr-6 0.0135 0.2341 0.2341
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0135 0.2341 0.2341
Brugia malayi nuclear hormone receptor 0.0135 0.2341 0.2341
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0286 0.6426 0.6426
Brugia malayi nuclear receptor RXR 0.0135 0.2341 0.2341
Brugia malayi hypothetical protein 0.0151 0.2778 0.2778
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0151 0.2778 0.2778
Brugia malayi steroid hormone receptor 0.0286 0.6426 0.6426
Brugia malayi nuclear receptor RXR 0.0151 0.2778 0.2778
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0286 0.6426 0.6426
Onchocerca volvulus Protein ultraspiracle homolog 0.0286 0.6426 0.5334
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0286 0.6426 0.6426
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0114 0.1775 0.8342
Echinococcus granulosus Nuclear hormone receptor HR96 0.0135 0.2341 0.2341
Schistosoma mansoni nuclear hormone receptor 0.0286 0.6426 0.6426
Echinococcus multilocularis thyroid hormone receptor alpha 0.0286 0.6426 0.6426
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0418 1 1
Brugia malayi Nuclear hormone receptor E75 0.0135 0.2341 0.2341
Loa Loa (eye worm) hypothetical protein 0.0053 0.0117 0.0117
Brugia malayi Thioredoxin reductase 0.005 0.0044 0.0044
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0127 0.2119 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0286 0.6426 0.6426
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0418 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.005 0.0044 0.0044
Schistosoma mansoni nuclear receptor 0.0135 0.2341 0.2341
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0286 0.6426 0.6426
Onchocerca volvulus Bile acid receptor homolog 0.0286 0.6426 0.5334
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0141 0.2494 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.2341 0.2341
Loa Loa (eye worm) glutathione reductase 0.005 0.0044 0.0044
Loa Loa (eye worm) hypothetical protein 0.0108 0.1598 0.1598
Brugia malayi glutathione reductase 0.005 0.0044 0.0044
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0117 0.0117
Schistosoma mansoni coup transcription factor 0.0286 0.6426 0.6426
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0286 0.6426 0.5334

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 nmol/L Inhibition of DPP4 in human plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 1.6 nmol/L Inhibition of DPP4 in human plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 1.9 nmol/L Inhibition of DPP4 in rat plasma by fluorescence assay ChEMBL. 17317162
IC50 (binding) = 1.9 nmol/L Inhibition of DPP4 in rat plasma by fluorescence assay ChEMBL. 17317162

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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