Detailed information for compound 155103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.436 | Formula: C19H27N3O3
  • H donors: 1 H acceptors: 3 LogP: 1.46 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@@H](C1)CC(C2)(C3)OC(=O)C
  • InChi: 1S/C19H27N3O3/c1-13(23)25-19-8-14-5-15(9-19)7-18(6-14,12-19)21-11-17(24)22-4-2-3-16(22)10-20/h14-16,21H,2-9,11-12H2,1H3/t14-,15+,16-,18?,19-/m0/s1
  • InChiKey: WBNMIQDSUPJJAH-GAHALVHRSA-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
Schistosoma mansoni Smad4 0.005 0.0005 0.0005
Loa Loa (eye worm) G protein alpha subunit 3 0.0054 0.0015 0.0015
Echinococcus granulosus expressed protein 0.0054 0.0015 0.0015
Leishmania major hypothetical protein, conserved 0.0163 0.0291 0.0637
Schistosoma mansoni tar DNA-binding protein 0.0471 0.1078 0.1078
Schistosoma mansoni tar DNA-binding protein 0.0471 0.1078 0.1078
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0054 0.0015 0.0015
Echinococcus granulosus Smad4 0.005 0.0005 0.0005
Schistosoma mansoni dihydrofolate reductase 0.397 1 1
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0054 0.0015 0.0015
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.041 0.041
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0054 0.0015 0.0015
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1518 0.3747 1
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0054 0.0015 0.0015
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0054 0.0015 0.0015
Onchocerca volvulus 0.0256 0.0529 0.5852
Schistosoma mansoni hypothetical protein 0.0104 0.0143 0.0143
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0054 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0054 0.0015 0.0015
Brugia malayi RNA recognition motif domain containing protein 0.0471 0.1078 0.1078
Schistosoma mansoni cellular tumor antigen P53 0.0048 0.0001 0.0001
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0054 0.0015 0.0015
Loa Loa (eye worm) pax transcription factor protein 2 0.0256 0.0529 0.0529
Brugia malayi latrophilin 2 splice variant baaae 0.0104 0.0143 0.0143
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1518 0.3747 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.126 0.3091 0.3091
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0073 0.0063 0.0063
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0054 0.0015 0.5
Schistosoma mansoni smad1 5 8 and 0.005 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0048 0.0001 0.0001
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.126 0.3091 0.3091
Trypanosoma cruzi PAB1-binding protein , putative 0.0163 0.0291 0.0637
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.0056 0.0056
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0054 0.0015 0.0015
Brugia malayi hypothetical protein 0.0054 0.0014 0.0014
Brugia malayi G-protein alpha subunit 0.0054 0.0015 0.0015
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0054 0.0015 0.0015
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0054 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0054 0.0015 0.0015
Trypanosoma cruzi PAB1-binding protein , putative 0.0163 0.0291 0.0637
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.397 1 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.005 0.0005 0.0005
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0054 0.0015 0.0015
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.126 0.3091 0.3091
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.126 0.3091 0.3091
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0054 0.0015 0.5
Brugia malayi MH1 domain containing protein 0.005 0.0005 0.0005
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0054 0.0015 0.0015
Echinococcus multilocularis expressed protein 0.0054 0.0015 0.0015
Loa Loa (eye worm) MH2 domain-containing protein 0.005 0.0005 0.0005
Brugia malayi hypothetical protein 0.0163 0.0291 0.0291
Loa Loa (eye worm) hypothetical protein 0.0403 0.0904 0.0904
Schistosoma mansoni smad1 5 8 and 0.005 0.0005 0.0005
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1518 0.3747 1
Schistosoma mansoni GTP-binding protein alpha subunit 0.0054 0.0015 0.0015
Brugia malayi MH2 domain containing protein 0.0739 0.1762 0.1762
Echinococcus granulosus tar DNA binding protein 0.0471 0.1078 0.1078
Brugia malayi TAR-binding protein 0.0471 0.1078 0.1078
Loa Loa (eye worm) hypothetical protein 0.0054 0.0014 0.0014
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1518 0.3747 1
Brugia malayi Dihydrofolate reductase 0.397 1 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0054 0.0015 0.5
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0054 0.0015 0.0015
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0153 0.0266 0.0266
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0054 0.0015 0.5
Brugia malayi Smad1 0.005 0.0005 0.0005
Trypanosoma brucei PAB1-binding protein , putative 0.0163 0.0291 0.0637
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0054 0.0015 0.0015
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.126 0.3091 0.3091
Onchocerca volvulus 0.0054 0.0015 0.016
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0054 0.0015 0.0015
Echinococcus multilocularis dihydrofolate reductase 0.397 1 1
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0054 0.0015 0.0015
Echinococcus granulosus smad 0.005 0.0005 0.0005
Toxoplasma gondii LsmAD domain-containing protein 0.0163 0.0291 0.0637
Loa Loa (eye worm) dihydrofolate reductase 0.397 1 1
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0054 0.0015 0.0015
Onchocerca volvulus 0.0054 0.0015 0.016
Schistosoma mansoni smad 0.005 0.0005 0.0005
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.041 0.041
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0054 0.0015 0.0015
Echinococcus multilocularis TGF beta signal transducer SmadC 0.005 0.0005 0.0005
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1518 0.3747 1
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0054 0.0015 0.0015
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0403 0.0904 1
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0054 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0054 0.0015 0.0015
Brugia malayi Pax transcription factor protein 2 0.0256 0.0529 0.0529
Brugia malayi hypothetical protein 0.0105 0.0145 0.0145
Echinococcus multilocularis Smad4 0.005 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0054 0.0015 0.0015
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0054 0.0015 0.0015
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0054 0.0015 0.0015
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0471 0.1078 0.1078
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0054 0.0015 0.0015
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.126 0.3091 0.3091
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0054 0.0015 0.5
Loa Loa (eye worm) hypothetical protein 0.0153 0.0266 0.0266
Onchocerca volvulus 0.0054 0.0015 0.016
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.041 0.041
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1518 0.3747 1
Loa Loa (eye worm) Smad1 0.005 0.0005 0.0005
Schistosoma mansoni tar DNA-binding protein 0.0471 0.1078 0.1078
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0054 0.0015 0.0015
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0054 0.0015 0.0015
Loa Loa (eye worm) hypothetical protein 0.0163 0.0291 0.0291
Brugia malayi Calcitonin receptor-like protein seb-1 0.0153 0.0266 0.0266
Schistosoma mansoni smad1 5 8 and 0.005 0.0005 0.0005
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.041 0.041
Echinococcus granulosus tumor protein p63 0.0331 0.0721 0.0721
Loa Loa (eye worm) hypothetical protein 0.0104 0.0143 0.0143
Brugia malayi MH2 domain containing protein 0.005 0.0005 0.0005
Brugia malayi prolyl oligopeptidase family protein 0.007 0.0056 0.0056
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.0056 0.0056
Echinococcus granulosus dihydrofolate reductase 0.397 1 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.005 0.0005 0.0005
Loa Loa (eye worm) MH1 domain-containing protein 0.005 0.0005 0.0005
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.397 1 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0073 0.0063 0.0063
Schistosoma mansoni tar DNA-binding protein 0.0471 0.1078 0.1078
Entamoeba histolytica G protein alpha subunit, putative 0.0054 0.0015 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.126 0.3091 0.3091
Schistosoma mansoni tar DNA-binding protein 0.0471 0.1078 0.1078
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.0056 0.0056
Loa Loa (eye worm) MH2 domain-containing protein 0.0739 0.1762 0.1762
Schistosoma mansoni hypothetical protein 0.0073 0.0063 0.0063
Schistosoma mansoni GTP-binding protein alpha subunit 0.0054 0.0015 0.0015
Loa Loa (eye worm) RNA binding protein 0.0471 0.1078 0.1078
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.397 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0015 0.0015
Brugia malayi RNA binding protein 0.0471 0.1078 0.1078
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0054 0.0015 0.0015
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.041 0.4539
Loa Loa (eye worm) transcription factor SMAD2 0.0739 0.1762 0.1762
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0054 0.0015 0.0015
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0153 0.0266 0.0266
Brugia malayi hypothetical protein 0.0054 0.0015 0.0015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.126 0.3091 0.3091
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0054 0.0015 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.041 0.041
Brugia malayi MH1 domain containing protein 0.005 0.0005 0.0005
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0054 0.0015 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.005 0.0005 0.0005
Loa Loa (eye worm) TAR-binding protein 0.0471 0.1078 0.1078
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.126 0.3091 0.3091
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0054 0.0015 0.0015
Brugia malayi N-terminal motif family protein 0.0403 0.0904 0.0904
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0054 0.0015 0.0015
Brugia malayi MH2 domain containing protein 0.005 0.0005 0.0005
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0054 0.0015 0.0015
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0054 0.0015 0.0015
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0054 0.0015 0.0015
Echinococcus multilocularis tumor protein p63 0.0331 0.0721 0.0721
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0054 0.0015 0.0015
Echinococcus multilocularis tar DNA binding protein 0.0471 0.1078 0.1078
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0054 0.0015 0.0015
Chlamydia trachomatis dihydrofolate reductase 0.397 1 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.005 0.0005 0.0005
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0054 0.0015 0.5
Echinococcus multilocularis smad 0.005 0.0005 0.0005

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 70 nM Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells ChEMBL. 12801240

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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