TDR Targets

Basic information

Technical information

TDR Targets ID: 1418272
Name: 2-[(5-bromothiophen-2-yl)sulfonyl-methylamino ]-N-(1-phenylethyl)acetamide
MW: 417.341 | Formula: C15H17BrN2O3S2
H donors: 1 H acceptors: 3 LogP: 3.35 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CN(S(=O)(=O)c1ccc(s1)Br)C)NC(c1ccccc1)C
InChi: 1S/C15H17BrN2O3S2/c1-11(12-6-4-3-5-7-12)17-14(19)10-18(2)23(20,21)15-9-8-13(16)22-15/h3-9,11H,10H2,1-2H3,(H,17,19)
InChiKey: VRPAYRYDRPBXDG-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

2-[(5-bromo-2-thienyl)sulfonyl-methyl-amino]-N-(1-phenylethyl)acetamide
2-[(5-bromo-2-thienyl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
2-[(5-bromothiophen-2-yl)sulfonyl-methyl-amino]-N-(1-phenylethyl)ethanamide

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
Toxoplasma gondii	isocitrate dehydrogenase	0.0083	0.0628	1
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0083	0.0628	1
Echinococcus multilocularis	isocitrate dehydrogenase	0.0083	0.0628	0.1503
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0344	0.3064	0.7335
Schistosoma mansoni	hypothetical protein	0.0744	0.679	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0344	0.3064	0.7335
Brugia malayi	TAR-binding protein	0.0464	0.4177	0.4177
Brugia malayi	Pax transcription factor protein 2	0.082	0.7503	0.7503
Echinococcus multilocularis	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0171	0.1446	0.3461
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0171	0.1446	0.2129
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0083	0.0628	0.1503
Loa Loa (eye worm)	hypothetical protein	0.0344	0.3064	0.3064
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0083	0.0628	1
Schistosoma mansoni	phosphatidylinositol-4-phosphate 5-kinase type II	0.0171	0.1446	0.2129
Brugia malayi	N-terminal motif family protein	0.0203	0.1751	0.1751
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0083	0.0628	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0083	0.0628	0.0628
Echinococcus multilocularis	tar DNA binding protein	0.0464	0.4177	1
Loa Loa (eye worm)	hypothetical protein	0.1088	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0344	0.3064	0.3064
Loa Loa (eye worm)	pip kinase 2	0.0171	0.1446	0.1446
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0083	0.0628	0.1503
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0083	0.0628	1
Loa Loa (eye worm)	RNA binding protein	0.0464	0.4177	0.4177
Schistosoma mansoni	hypothetical protein	0.0344	0.3064	0.4513
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0203	0.1751	0.2334
Schistosoma mansoni	hypothetical protein	0.0344	0.3064	0.4513
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.4177	0.6152
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.4177	0.6152
Onchocerca volvulus		0.0171	0.1446	0.1927
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0083	0.0628	0.0925
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0083	0.0628	0.1503
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0083	0.0628	0.5
Loa Loa (eye worm)	pax transcription factor protein 2	0.082	0.7503	0.7503
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0083	0.0628	0.1503
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.4177	0.6152
Brugia malayi	isocitrate dehydrogenase	0.0083	0.0628	0.0628
Brugia malayi	Calcitonin receptor-like protein seb-1	0.1088	1	1
Echinococcus granulosus	GPCR family 2	0.0344	0.3064	0.7335
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.4177	0.6152
Loa Loa (eye worm)	TAR-binding protein	0.0464	0.4177	0.4177
Loa Loa (eye worm)	hypothetical protein	0.0744	0.679	0.679
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0344	0.3064	0.7335
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0083	0.0628	1
Schistosoma mansoni	hypothetical protein	0.0344	0.3064	0.4513
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0111	0.0111
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.1088	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0744	0.679	0.679
Brugia malayi	hypothetical protein	0.0028	0.0111	0.0111
Brugia malayi	hypothetical protein	0.0018	0.0019	0.0019
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0083	0.0628	1
Loa Loa (eye worm)	hypothetical protein	0.0203	0.1751	0.1751
Brugia malayi	Isocitrate dehydrogenase	0.0083	0.0628	0.0628
Brugia malayi	RNA recognition motif domain containing protein	0.0464	0.4177	0.4177
Schistosoma mansoni	tar DNA-binding protein	0.0464	0.4177	0.6152
Loa Loa (eye worm)	hypothetical protein	0.0171	0.1446	0.1446
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0464	0.4177	0.4177
Echinococcus granulosus	phosphatidylinositol 5 phosphate 4 kinase type 2	0.0171	0.1446	0.3461
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0344	0.3064	0.7335
Toxoplasma gondii	isocitrate dehydrogenase	0.0083	0.0628	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0083	0.0628	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0083	0.0628	0.1503
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0344	0.3064	0.3064
Schistosoma mansoni	hypothetical protein	0.0344	0.3064	0.4513
Onchocerca volvulus		0.082	0.7503	1
Echinococcus multilocularis	GPCR, family 2	0.0344	0.3064	0.7335
Echinococcus granulosus	tar DNA binding protein	0.0464	0.4177	1
Brugia malayi	Pip kinase protein 2	0.0171	0.1446	0.1446
Brugia malayi	RNA binding protein	0.0464	0.4177	0.4177
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0344	0.3064	0.3064

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory)	ChEMBL.	No reference

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

ChEMBL: CHEMBL1571683

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1418272