Detailed information for compound 445930

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 384.472 | Formula: C21H28N4O3
  • H donors: 2 H acceptors: 3 LogP: 2.26 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCCCN(C(=O)[C@@H](Cc1ccc(cc1)[N+](=O)[O-])N)Cc1ccccc1
  • InChi: 1S/C21H28N4O3/c22-13-5-2-6-14-24(16-18-7-3-1-4-8-18)21(26)20(23)15-17-9-11-19(12-10-17)25(27)28/h1,3-4,7-12,20H,2,5-6,13-16,22-23H2/t20-/m1/s1
  • InChiKey: WMJPRTJLAZKIRV-HXUWFJFHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 hypothetical protein, conserved 0.0016 0.0678 0.1806
Brugia malayi initiation factor 2-associated protein. 0.0046 0.3456 0.3456
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0033 0.2259 0.6536
Brugia malayi Methionine aminopeptidase protein type I 0.0049 0.3753 0.3753
Chlamydia trachomatis methionine aminopeptidase 0.0033 0.2259 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0046 0.3456 1
Plasmodium vivax methionine aminopeptidase 1a, putative 0.0033 0.2259 0.6018
Leishmania major methionine aminopeptidase 2, putative 0.0046 0.3456 0.9209
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0049 0.3753 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0046 0.3456 0.9209
Mycobacterium ulcerans methionine aminopeptidase 0.0033 0.2259 1
Loa Loa (eye worm) initiation factor 2-associated protein 0.0046 0.3456 0.3456
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0046 0.3456 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0046 0.3456 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0033 0.2259 0.6018
Loa Loa (eye worm) transcription factor SMAD2 0.0116 1 1
Toxoplasma gondii hypothetical protein 0.0016 0.0678 0.1806
Echinococcus multilocularis methionyl aminopeptidase 2 0.0046 0.3456 0.9209
Leishmania major hypothetical protein, conserved 0.0016 0.0678 0.1806
Plasmodium vivax hypothetical protein, conserved 0.0016 0.0678 0.1806
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0033 0.2259 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0049 0.3753 1
Toxoplasma gondii methionine aminopeptidase 0.0049 0.3753 1
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0046 0.3456 0.9209
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0033 0.2259 1
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.0033 0.2259 0.6018
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0033 0.2259 1
Loa Loa (eye worm) methionine aminopeptidase type I 0.0049 0.3753 0.3753
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0046 0.3456 0.9209
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0046 0.3456 1
Trypanosoma brucei methionine aminopeptidase, putative 0.0049 0.3753 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 1 1
Plasmodium falciparum HP12 protein homolog, putative 0.0016 0.0678 0.1806
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0049 0.3753 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0049 0.3753 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0033 0.2259 1
Toxoplasma gondii methionine aminopeptidase 0.0033 0.2259 0.6018
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0049 0.3753 1
Plasmodium falciparum methionine aminopeptidase 2 0.0046 0.3456 0.9209
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0033 0.2259 1
Trypanosoma cruzi hypothetical protein, conserved 0.0016 0.0678 0.1806
Giardia lamblia Methionine aminopeptidase 0.0046 0.3456 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0046 0.3456 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0033 0.2259 1
Trypanosoma cruzi hypothetical protein, conserved 0.0016 0.0678 0.1806
Entamoeba histolytica methionine aminopeptidase, putative 0.0046 0.3456 1
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0049 0.3753 1
Echinococcus granulosus methionyl aminopeptidase 2 0.0046 0.3456 0.9209
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.0033 0.2259 0.6018
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0046 0.3456 1
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0049 0.3753 1
Plasmodium vivax methionine aminopeptidase 2, putative 0.0046 0.3456 0.9209
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0046 0.3456 0.9209
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0033 0.2259 0.6536
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0049 0.3753 1
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0046 0.3456 0.9209
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0049 0.3753 1
Treponema pallidum methionine aminopeptidase (map) 0.0033 0.2259 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 37 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 37 uM Displacement of [125I]NDP-MSH from MC1 receptor in mouse B16 cells ChEMBL. 17618123
Ki (binding) = 96 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 96 uM Displacement of [125I]NDP-MSH from human recombinant MC4 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 102 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 102 uM Displacement of [125I]NDP-MSH from human recombinant MC5 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 162 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123
Ki (binding) = 162 uM Displacement of [125I]NDP-MSH from human recombinant MC3 receptor expressed in Sf9 cells ChEMBL. 17618123

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.