TDR Targets

Basic information

Technical information

TDR Targets ID: 78777
Name: 4-(dipropylamino)-N-(4-methylphenyl)-3,5-dini trobenzenesulfonamide
MW: 436.482 | Formula: C19H24N4O6S
H donors: 1 H acceptors: 6 LogP: 4.38 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)Nc1ccc(cc1)C)[N+](=O)[O-])CCC
InChi: 1S/C19H24N4O6S/c1-4-10-21(11-5-2)19-17(22(24)25)12-16(13-18(19)23(26)27)30(28,29)20-15-8-6-14(3)7-9-15/h6-9,12-13,20H,4-5,10-11H2,1-3H3
InChiKey: ZBECYNAGSBELRL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

4-(dipropylamino)-3,5-dinitro-N-(p-tolyl)benzenesulfonamide
4-(dipropylamino)-N-(4-methylphenyl)-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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus multilocularis	geminin	0.0177	0.7095	1
Brugia malayi	Pre-SET motif family protein	0.0031	0.1091	0.0944
Echinococcus multilocularis	Ankyrin	0.0015	0.043	0.0354
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0015	0.0425	0.0347
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0186	0.1703
Schistosoma mansoni	ankyrin 23/unc44	0.0015	0.0425	0.0599
Schistosoma mansoni	DNA helicase recq1	0.0009	0.0186	0.0262
Loa Loa (eye worm)	RecQ helicase	0.0022	0.0725	0.0742
Schistosoma mansoni	hypothetical protein	0.0015	0.0425	0.0599
Leishmania major	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0297	0.5
Echinococcus granulosus	death domain containing protein	0.0015	0.0425	0.0347
Loa Loa (eye worm)	hypothetical protein	0.0031	0.1091	0.1117
Trichomonas vaginalis	DNA helicase recq1, putative	0.0022	0.0725	0.0441
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0217	0.8758	0.8966
Echinococcus multilocularis	bloom syndrome protein	0.0022	0.0725	0.078
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0077	0.2974	0.4036
Plasmodium vivax	SET domain protein, putative	0.0031	0.1091	1
Echinococcus granulosus	bloom syndrome protein	0.0022	0.0725	0.078
Schistosoma mansoni	blooms syndrome DNA helicase	0.0018	0.0532	0.0749
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0186	0.019
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.1091	0.1537
Trichomonas vaginalis	set domain proteins, putative	0.0247	0.9995	1
Echinococcus multilocularis	netrin receptor unc 5	0.0015	0.0425	0.0347
Echinococcus granulosus	tar DNA binding protein	0.0066	0.2531	0.3395
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.0425	0.025
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.003	0.1044	0.1242
Loa Loa (eye worm)	cytochrome P450 family protein	0.0024	0.078	0.0798
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.1091	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2531	0.3568
Schistosoma mansoni	DNA helicase recq5	0.0009	0.0186	0.0262
Echinococcus granulosus	netrin receptor unc 5	0.0015	0.0425	0.0347
Echinococcus granulosus	Ankyrin	0.0015	0.043	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0539	0.0552
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2531	0.3568
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2531	0.3568
Treponema pallidum	ATP-dependent DNA helicase	0.0005	0.00000000015621	0.5
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.1091	0.131
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.2531	0.2448
Onchocerca volvulus		0.0031	0.1091	0.0695
Schistosoma mansoni	netrin receptor unc5	0.0015	0.0425	0.0599
Loa Loa (eye worm)	ATP-dependent DNA helicase	0.0009	0.0186	0.019
Schistosoma mansoni	hypothetical protein	0.0177	0.7095	1
Brugia malayi	RNA binding protein	0.0066	0.2531	0.2448
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0077	0.2974	0.4036
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.1091	0.131
Brugia malayi	follicle stimulating hormone receptor	0.0242	0.9768	1
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0015	0.043	0.0607
Loa Loa (eye worm)	RNA binding protein	0.0066	0.2531	0.2591
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0009	0.0186	0.1703
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0425	0.0435
Echinococcus granulosus	geminin	0.0177	0.7095	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.043	0.0441
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0015	0.0425	0.0435
Brugia malayi	TAR-binding protein	0.0066	0.2531	0.2448
Trichomonas vaginalis	DNA helicase recq, putative	0.0022	0.0725	0.0441
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.2531	0.2591
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2531	0.3568
Brugia malayi	Death domain containing protein	0.0015	0.0425	0.025
Brugia malayi	Cytochrome P450 family protein	0.0024	0.078	0.062
Brugia malayi	Uncoordinated protein 44	0.0015	0.0425	0.025
Entamoeba histolytica	recQ family helicase, putative	0.0012	0.0297	1
Trypanosoma cruzi	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0297	1
Schistosoma mansoni	hypothetical protein	0.0177	0.7095	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0242	0.9768	1
Giardia lamblia	Sgs1 DNA helicase, putative	0.0009	0.0186	0.5
Trypanosoma brucei	ATP-dependent DEAD/H DNA helicase recQ, putative	0.0012	0.0297	0.5
Brugia malayi	Bloom's syndrome protein homolog	0.0022	0.0725	0.0562
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.1091	0.1537
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.2531	0.2591
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.2531	0.3568
Brugia malayi	Pre-SET motif family protein	0.0217	0.8758	0.8946
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.1091	0.1537
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.1091	0.131
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.2531	0.3395
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0425	0.025
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0015	0.0425	0.0347
Toxoplasma gondii	ATP-dependent DNA helicase, RecQ family protein	0.0015	0.042	0.3851
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.1091	0.1537
Plasmodium falciparum	ADP-dependent DNA helicase RecQ	0.002	0.0613	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 4.495	Antileishmanial activity against Leishmania donovani	ChEMBL.	20728249
IC50 (binding)	0 uM	Inhibition of Leishmanial tubulin assembly (Not determined)	ChEMBL.	15027874
IC50 (functional)	= 11 uM	In vitro cytotoxicity against mouse J774 macrophages.	ChEMBL.	15027874
IC50 (functional)	= 11 uM	In vitro cytotoxicity against mouse J774 macrophages.	ChEMBL.	15027874
IC50 (functional)	= 13 uM	Inhibitory concentration against brucei variant 221 was determined in vitro	ChEMBL.	15027874
IC50 (functional)	= 13 uM	Inhibitory concentration against brucei variant 221 was determined in vitro	ChEMBL.	15027874
IC50 (functional)	= 13 uM	Antimicrobial activity against Trypanosoma brucei brucei	ChEMBL.	20185316
IC50 (functional)	= 21 uM	In vitro cytotoxicity against mouse PC3 prostate cancer cell line.	ChEMBL.	15027874
IC50 (functional)	= 21 uM	In vitro cytotoxicity against mouse PC3 prostate cancer cell line.	ChEMBL.	15027874
IC50 (functional)	= 32 uM	Inhibitory concentration against Leishmania donovani axenic amastigotes was determined in vitro	ChEMBL.	15027874
IC50 (functional)	= 32 uM	Inhibitory concentration against Leishmania donovani axenic amastigotes was determined in vitro	ChEMBL.	15027874
IC50 (functional)	= 32 uM	Antimicrobial activity against Leishmania donovani	ChEMBL.	20185316
Inhibition (binding)	< 20 %	Inhibition of porcine brain tubulin assembly at 40 uM	ChEMBL.	15027874
Inhibition (binding)	< 20 %	Inhibition percentage of Leishmanial tubulin assembly at a concentration of 10 uM.	ChEMBL.	15027874
Inhibition (binding)	< 20 %	Inhibition of porcine brain tubulin assembly at 40 uM	ChEMBL.	15027874

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference
Mus musculus	ChEMBL23	15027874
Trypanosoma brucei gambiense		15027874
Trypanosoma brucei	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

ChEMBL: CHEMBL52182
PubChem: 11316510

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.

Detailed information for compound 78777