Detailed information for compound 77566

Basic information

Technical information
  • TDR Targets ID: 77566
  • Name: N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5- dinitrobenzenesulfonamide
  • MW: 491.346 | Formula: C18H20Cl2N4O6S
  • H donors: 1 H acceptors: 6 LogP: 5.27 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)Nc1cc(Cl)cc(c1)Cl)[N+](=O)[O-])CCC
  • InChi: 1S/C18H20Cl2N4O6S/c1-3-5-22(6-4-2)18-16(23(25)26)10-15(11-17(18)24(27)28)31(29,30)21-14-8-12(19)7-13(20)9-14/h7-11,21H,3-6H2,1-2H3
  • InChiKey: KABAOQTUOKQXLD-UHFFFAOYSA-N  

Network

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Synonyms

  • N-(3,5-dichlorophenyl)-4-(dipropylamino)-3,5-dinitro-benzenesulfonamide

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
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0061884 1 1
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.00350502 0 0.5
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0061884 1 0.5
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0061884 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0061884 1 0.5
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0061884 1 0.5
Treponema pallidum methionine aminopeptidase (map) 0.00350502 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.00350502 0 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0061884 1 0.5
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0061884 1 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.00350502 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.00350502 0 0.5
Toxoplasma gondii methionine aminopeptidase 0.0061884 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.00350502 0 0.5
Chlamydia trachomatis methionine aminopeptidase 0.00350502 0 0.5
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0061884 1 1
Trypanosoma brucei methionine aminopeptidase, putative 0.0061884 1 0.5
Loa Loa (eye worm) methionine aminopeptidase type I 0.0061884 1 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.00350502 0 0.5
Brugia malayi Methionine aminopeptidase protein type I 0.0061884 1 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.00350502 0 0.5
Mycobacterium ulcerans methionine aminopeptidase 0.00350502 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.00350502 0 0.5
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0061884 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5.432 Antileishmanial activity against Leishmania donovani ChEMBL. 20728249
IC50 (functional) = 3.7 uM Inhibitory concentration against Leishmania donovani axenic amastigotes was determined in vitro ChEMBL. 15027874
IC50 (functional) = 3.7 uM Inhibitory concentration against Leishmania donovani axenic amastigotes was determined in vitro ChEMBL. 15027874
IC50 (functional) = 4 uM Antimicrobial activity against Leishmania donovani ChEMBL. 20185316
IC50 (functional) = 5.1 uM In vitro cytotoxicity against mouse J774 macrophages. ChEMBL. 15027874
IC50 (functional) = 5.1 uM In vitro cytotoxicity against mouse J774 macrophages. ChEMBL. 15027874
IC50 (binding) = 5.8 uM Inhibition of Leishmanial tubulin assembly ChEMBL. 15027874
IC50 (functional) = 8 uM Inhibitory concentration against brucei variant 221 was determined in vitro ChEMBL. 15027874
IC50 (functional) = 8 uM Inhibitory concentration against brucei variant 221 was determined in vitro ChEMBL. 15027874
IC50 (functional) = 8 uM Antimicrobial activity against Trypanosoma brucei brucei ChEMBL. 20185316
IC50 (functional) = 11 uM In vitro cytotoxicity against mouse PC3 prostate cancer cell line. ChEMBL. 15027874
IC50 (functional) = 11 uM In vitro cytotoxicity against mouse PC3 prostate cancer cell line. ChEMBL. 15027874
Inhibition (binding) < 20 % Inhibition of porcine brain tubulin assembly at 40 uM ChEMBL. 15027874
Inhibition (binding) < 20 % Inhibition of porcine brain tubulin assembly at 40 uM ChEMBL. 15027874
Inhibition (binding) = 102 % Inhibition percentage of Leishmanial tubulin assembly at a concentration of 10 uM. ChEMBL. 15027874

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma brucei gambiense 15027874
Mus musculus ChEMBL23 15027874
Trypanosoma brucei ChEMBL23 15027874
Homo sapiens ChEMBL23 15027874
Leishmania donovani ChEMBL23 15027874

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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