Detailed information for compound 281298

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 331.409 | Formula: C17H19N2O3S+
  • H donors: 0 H acceptors: 2 LogP: 3.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC1C(=O)N(CC2CC2)c2[n+](C1=O)c1ccc(cc1s2)OC
  • InChi: 1S/C17H19N2O3S/c1-3-12-15(20)18(9-10-4-5-10)17-19(16(12)21)13-7-6-11(22-2)8-14(13)23-17/h6-8,10,12H,3-5,9H2,1-2H3/q+1
  • InChiKey: PHGRQFXTRNKODV-UHFFFAOYSA-N  

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
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.121 1 1
Loa Loa (eye worm) methionine aminopeptidase type I 0.121 1 0.5
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.1031 0.8274 0.8274
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1031 0.8274 0.5
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.121 1 1
Mycobacterium ulcerans methionine aminopeptidase MapB 0.1031 0.8274 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.1031 0.8274 0.5
Treponema pallidum methionine aminopeptidase (map) 0.1031 0.8274 0.5
Trypanosoma brucei methionine aminopeptidase, putative 0.121 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.1031 0.8274 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.121 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.121 1 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.121 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.121 1 0.5
Chlamydia trachomatis methionine aminopeptidase 0.1031 0.8274 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.1031 0.8274 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.1031 0.8274 0.5
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.121 1 1
Toxoplasma gondii methionine aminopeptidase 0.1031 0.8274 0.8274
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.121 1 1
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.1031 0.8274 0.5
Plasmodium vivax methionine aminopeptidase 1a, putative 0.1031 0.8274 0.8274
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.1031 0.8274 0.8274
Toxoplasma gondii methionine aminopeptidase 0.121 1 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.1031 0.8274 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1031 0.8274 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.121 1 1

Activities

Activity type Activity value Assay description Source Reference
I50 (binding) = 109 uM Inhibition of cAMP phosphodiesterase in bovine heart ChEMBL. 6265639
IC50 (binding) = 109 uM Inhibition of cAMP phosphodiesterase in bovine heart ChEMBL. 6265639
Relative potency (binding) = 3.8 Potency against cAMP phosphodiesterase relative to theophylline ChEMBL. 6265639

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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