TDR Targets

Basic information

Technical information

TDR Targets ID: 81737
Name: 2-amino-6-(2-fluorophenyl)sulfonylbenzonitril e
MW: 276.286 | Formula: C13H9FN2O2S
H donors: 1 H acceptors: 3 LogP: 2.41 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(N)cccc1S(=O)(=O)c1ccccc1F
InChi: 1S/C13H9FN2O2S/c14-10-4-1-2-6-13(10)19(17,18)12-7-3-5-11(16)9(12)8-15/h1-7H,16H2
InChiKey: MBHOZDSUDFTYGO-UHFFFAOYSA-N

Network

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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

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Clustering layers

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Synonyms

2-amino-6-(2-fluorophenyl)sulfonyl-benzonitrile
2-azanyl-6-(2-fluorophenyl)sulfonyl-benzenecarbonitrile
2-Amino-6-(2-fluoro-benzenesulfonyl)-benzonitrile
AIDS-104886
AIDS104886
2-Amino-6-arylthiobenzonitrile deriv. 3n

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Starlite/ChEMBL	References
Human immunodeficiency virus 1	Reverse transcriptase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Plasmodium yoelii	integrase-related	Get druggable targets OG5_139608	All targets in OG5_139608
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma congolense	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma brucei	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Candida albicans	polyprotein of retrotransposon Tca8	Reverse transcriptase	259 aa	238 aa	26.5 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	208 aa	26.4 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	222 aa	22.5 %
Candida albicans	hypothetical protein	Reverse transcriptase	259 aa	223 aa	29.1 %
Trypanosoma congolense	Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative	Reverse transcriptase	259 aa	237 aa	29.1 %
Candida albicans	ReverseTranscriptase similar to fruit fly Tom element	Reverse transcriptase	259 aa	244 aa	27.9 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	226 aa	24.3 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	245 aa	25.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0414	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0037	0.0414	0.0888
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0119	0.386	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0037	0.0414	0.1074
Trypanosoma cruzi	ribonuclease H1, putative	0.0027	0	0.5
Echinococcus multilocularis	ecdysone induced protein 78C	0.0037	0.0414	0.1074
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0037	0.0414	0.9408
Echinococcus multilocularis	FTZ F1 alpha	0.0037	0.0414	0.1074
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0441	0.0944
Trypanosoma brucei	ingi protein (ORF1)	0.0033	0.0252	0.0252
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0037	0.0414	0.0414
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0037	0.0414	0.0414
Onchocerca volvulus	Protein ultraspiracle homolog	0.0037	0.0414	1
Leishmania major	ribonuclease H1, putative	0.0027	0	0.5
Brugia malayi	nuclear receptor NHR-88	0.0037	0.0414	0.9408
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.0414	0.9408
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.0414	0.9408
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.0414	0.9408
Toxoplasma gondii	ribonuclease HI protein	0.0027	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0414	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0441	0.1141
Brugia malayi	photoreceptor-specific nuclear receptor	0.0037	0.0414	0.9408
Trypanosoma brucei	unspecified product	0.0033	0.0252	0.0252
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0037	0.0414	0.0888
Entamoeba histolytica	hypothetical protein	0.0037	0.0441	0.5
Onchocerca volvulus		0.0037	0.0414	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0037	0.0414	0.5
Brugia malayi	steroid hormone receptor	0.0037	0.0414	0.9408
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0037	0.0414	0.0888
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0037	0.0414	0.9408
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0414	0.5
Trypanosoma brucei	RNA helicase, putative	0.0267	1	1
Trypanosoma brucei	ingi protein (ORF1)	0.0033	0.0252	0.0252
Trichomonas vaginalis	ribonuclease H1, putative	0.0027	0	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0037	0.0414	0.1074
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0414	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0037	0.0414	0.9408
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0441	0.0441
Trypanosoma cruzi	ribonuclease H1, putative	0.0027	0	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0033	0.0252	0.0252
Brugia malayi	Nuclear hormone receptor-like 1	0.0037	0.0414	0.9408
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0037	0.0414	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0037	0.0414	0.0414
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0037	0.0414	0.9408
Schistosoma mansoni	nuclear hormone receptor	0.0037	0.0414	0.0414
Echinococcus granulosus	ecdysone induced protein 78C	0.0037	0.0414	0.0888
Schistosoma mansoni	retinoic acid receptor RXR	0.0139	0.4666	0.4666
Brugia malayi	ecdysteroid receptor	0.0037	0.0414	0.9408
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0037	0.0414	0.0888
Schistosoma mansoni	coup transcription factor	0.0037	0.0414	0.0414
Loa Loa (eye worm)	steroid hormone receptor	0.0037	0.0414	0.5
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0037	0.0414	0.1074
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0037	0.0414	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0037	0.0414	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0037	0.0414	0.1074
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0037	0.0414	0.0414
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0027	0	0.5
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0037	0.0414	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0037	0.0414	0.0888
Entamoeba histolytica	hypothetical protein	0.0037	0.0441	0.5
Entamoeba histolytica	hypothetical protein	0.0037	0.0441	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0037	0.0414	0.9408
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0037	0.0414	0.9408
Giardia lamblia	Ribonuclease H	0.0027	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0037	0.0414	0.9408
Onchocerca volvulus	Bile acid receptor homolog	0.0037	0.0414	1
Brugia malayi	Steroid receptor seven-up type 2	0.0037	0.0414	0.9408
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0037	0.0414	0.9408
Schistosoma mansoni	thyroid hormone receptor	0.0037	0.0414	0.0414
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0037	0.0414	0.9408
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0037	0.0414	0.0414
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0037	0.0414	0.1074
Schistosoma mansoni	RAR-like nuclear receptor	0.0037	0.0414	0.0414
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0037	0.0414	0.5
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0037	0.0414	0.0888
Entamoeba histolytica	hypothetical protein	0.0037	0.0441	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0037	0.0414	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0037	0.0414	0.1074
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0414	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0037	0.0414	0.1074
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0037	0.0414	0.0414
Schistosoma mansoni	hypothetical protein	0.0037	0.0441	0.0441
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0037	0.0414	0.0414
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0139	0.4666	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0414	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0414	0.5
Brugia malayi	hypothetical protein	0.0037	0.0441	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0037	0.0414	0.0414
Treponema pallidum	ribonuclease H (rnhA)	0.0027	0	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0037	0.0414	0.9408
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0037	0.0414	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0037	0.0414	0.0888
Brugia malayi	nuclear hormone receptor	0.0037	0.0414	0.9408
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0033	0.0252	0.0252
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0414	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 3 uM	Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT)	ChEMBL.	12086483
Activity (binding)	= 3 uM	Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT)	ChEMBL.	12086483
IC50 (binding)	= -5.3	Inhibitory concentration against Reverse transcriptase	ChEMBL.	15916427
IC50 (binding)	= 2.301	Inhibition of HIV1 reverse transcriptase	ChEMBL.	19054595
IC50 (binding)	= 5.3	Inhibition of HIV-1 reverse transcriptase	ChEMBL.	No reference
IC50 (functional)	= 3 uM	Antiviral activity against HIV-1 infected human MT-4 cells.	ChEMBL.	11384233
IC50 (binding)	= 5 uM	Inhibitory activity against HIV-1 reverse transcriptase	ChEMBL.	11384233
IC50 (binding)	= 5 uM	Inhibitory activity against HIV-1 reverse transcriptase	ChEMBL.	11384233
IC50 (functional)	= 57 uM	Cell culture cytotoxicity against MT-4 cells.	ChEMBL.	11384233
IC50 (functional)	= 57 uM	Cell culture cytotoxicity against MT-4 cells.	ChEMBL.	11384233
Log IC50 (functional)	= 2.52	Inhibition of HIV1 replication	ChEMBL.	18053727
Log IC50 (binding)	= 5.3	Inhibitory concentration against Reverse transcriptase	ChEMBL.	15916427

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: CHEMBL53684
PubChem: 483458

Bibliographic References

4 literature references were 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 81737