Detailed information for compound 290764

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.473 | Formula: C18H25N3O5S
  • H donors: 3 H acceptors: 5 LogP: -1.59 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H]([C@@H]1CC[C@H](C1)NS(=O)(=O)c1ccc(cc1)C(=O)O)N)N1CCCC1
  • InChi: 1S/C18H25N3O5S/c19-16(17(22)21-9-1-2-10-21)13-3-6-14(11-13)20-27(25,26)15-7-4-12(5-8-15)18(23)24/h4-5,7-8,13-14,16,20H,1-3,6,9-11,19H2,(H,23,24)/t13-,14-,16+/m1/s1
  • InChiKey: NGBSCJVHPBUQQA-FMKPAKJESA-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
Homo sapiens dipeptidyl-peptidase 7 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative Get druggable targets OG5_139351 All targets in OG5_139351
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative 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
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
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Schistosoma mansoni family S28 unassigned peptidase (S28 family) Get druggable targets OG5_139351 All targets in OG5_139351
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 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
Trypanosoma cruzi serine carboxypeptidase S28, putative dipeptidyl-peptidase 7 492 aa 471 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.0015 0.036
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.0069 0.1691
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 2.5633 1 1
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.1076 0.0408 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.0015 0.036
Echinococcus granulosus microtubule associated protein 2 0.0759 0.0284 0.6961
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1076 0.0408 1
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1076 0.0408 1
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1076 0.0408 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.0069 0.1691
Schistosoma mansoni survival motor neuron protein 0.0053 0.0008 0.0194
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0053 0.0008 0.0194
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.0015 0.0035
Loa Loa (eye worm) hypothetical protein 0.1076 0.0408 1
Onchocerca volvulus 0.0261 0.0089 0.2183
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.0069 0.1691
Brugia malayi Pre-SET motif family protein 0.0229 0.0077 0.188
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0013 0.0325
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.1076 0.0408 1
Schistosoma mansoni microtubule-associated protein tau 0.0759 0.0284 0.6961
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0456 0.0165 0.406
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.1076 0.0408 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.0069 0.1691
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.0015 0.036
Brugia malayi hypothetical protein 0.026 0.0089 0.2179
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0229 0.0077 0.188
Echinococcus multilocularis survival motor neuron protein 1 0.026 0.0089 0.2179
Onchocerca volvulus 0.1076 0.0408 1
Schistosoma mansoni aldehyde dehydrogenase 0.0067 0.0013 0.0325
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1076 0.0408 1
Schistosoma mansoni hypothetical protein 0.0053 0.0008 0.0194
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0067 0.0013 0.0325
Brugia malayi prolyl oligopeptidase family protein 0.007 0.0015 0.036
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1076 0.0408 1
Echinococcus granulosus survival motor neuron protein 1 0.026 0.0089 0.2179
Loa Loa (eye worm) hypothetical protein 0.026 0.0089 0.2179
Echinococcus multilocularis microtubule associated protein 2 0.0759 0.0284 0.6961
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0456 0.0165 0.406
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 0.9743 0.3793 0.5
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 0.9743 0.3793 0.5
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1076 0.0408 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.0069 0.1691
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0456 0.0165 0.406
Brugia malayi hypothetical protein 0.0054 0.0008 0.0201
Loa Loa (eye worm) hypothetical protein 0.0054 0.0008 0.0201
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1076 0.0408 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.0069 0.1691
Toxoplasma gondii aldehyde dehydrogenase 0.0067 0.0013 0.0325
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.0015 0.036
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1076 0.0408 1
Mycobacterium ulcerans undecapaprenyl-phosphate alpha-N-acetylglucosaminyltransferase Rfe 0.1076 0.0408 0.0395
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.1076 0.0408 1
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 2.5633 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0067 0.0013 0.0325
Onchocerca volvulus 0.0053 0.0008 0.0194
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.1076 0.0408 0.5
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.1076 0.0408 1
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 2.5633 1 0.5
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1076 0.0408 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.11 uM Inhibitory activity against human recombinant Dipeptidyl-peptidase IV ChEMBL. 15012982
IC50 (binding) = 0.11 uM Inhibitory activity against human recombinant Dipeptidyl-peptidase IV ChEMBL. 15012982
IC50 (binding) = 5 uM Inhibitory activity of the compound against human quiescent cell proline dipeptidase ChEMBL. 15012982
IC50 (binding) = 5 uM Inhibitory activity of the compound against human quiescent cell proline dipeptidase ChEMBL. 15012982
IC50 (binding) > 100 uM Inhibitory activity against human prolylendopeptidase ChEMBL. 15012982
IC50 (binding) > 100 uM Inhibitory activity against human aminopeptidase P ChEMBL. 15012982
IC50 (binding) > 100 uM Inhibitory activity against human prolylendopeptidase ChEMBL. 15012982

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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