TDR Targets

Basic information

Technical information

TDR Targets ID: 82188
Name: 2-amino-6-(3-chlorophenyl)sulfonylbenzonitril e
MW: 292.741 | Formula: C13H9ClN2O2S
H donors: 1 H acceptors: 3 LogP: 2.93 Rotable bonds: 2
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1c(N)cccc1S(=O)(=O)c1cccc(c1)Cl
InChi: 1S/C13H9ClN2O2S/c14-9-3-1-4-10(7-9)19(17,18)13-6-2-5-12(16)11(13)8-15/h1-7H,16H2
InChiKey: AJPMQLQIJVLDJP-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-(3-chlorophenyl)sulfonyl-benzonitrile
2-Amino-6-(3-chloro-benzenesulfonyl)-benzonitrile
2-Amino-6-arylthiobenzonitrile deriv. 3i
2-azanyl-6-(3-chlorophenyl)sulfonyl-benzenecarbonitrile
AIDS-104881
AIDS104881

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Human immunodeficiency virus 1	Reverse transcriptase	Starlite/ChEMBL	No references
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Starlite/ChEMBL	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
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
Schistosoma mansoni	hypothetical protein	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 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	245 aa	25.7 %
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 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	227 aa	26.4 %
Echinococcus multilocularis	RNA directed DNA polymerase (reverse transcriptase)	Reverse transcriptase	259 aa	208 aa	26.4 %
Trypanosoma congolense	Retroviral aspartyl protease/Reverse transcriptase (RNA-dependent DNA polymerase)/RNase H, putative	Reverse transcriptase	259 aa	237 aa	29.1 %
Dictyostelium discoideum	hypothetical protein	Reverse transcriptase	259 aa	226 aa	24.3 %
Candida albicans	ReverseTranscriptase similar to fruit fly Tom element	Reverse transcriptase	259 aa	244 aa	27.9 %
Candida albicans	hypothetical protein	Reverse transcriptase	259 aa	223 aa	29.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.1087	1
Trypanosoma brucei	hypothetical protein, conserved	0.0033	0.0273	0.04
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.1087	1
Toxoplasma gondii	eukaryotic initiation factor-4E, putative	0.0169	0.4097	1
Leishmania major	eukaryotic translation initiation factor-like protein	0.0169	0.4097	1
Loa Loa (eye worm)	hypothetical protein	0.024	0.6099	1
Leishmania major	eukaryotic translation initiation factor eIF-4E, putative	0.0169	0.4097	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.1087	0.0994
Echinococcus multilocularis	ras gtpase	0.0142	0.3331	0.3261
Loa Loa (eye worm)	translation initiation factor 4E	0.0169	0.4097	0.5502
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.1087	0.146
Mycobacterium leprae	conserved hypothetical protein	0.0023	0	0.5
Wolbachia endosymbiont of Brugia malayi	ribonuclease HI	0.0027	0.0104	1
Trypanosoma brucei	ingi protein (ORF1)	0.0033	0.0273	0.04
Trypanosoma brucei	unspecified product	0.0033	0.0273	0.04
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0169	0.4097	1
Echinococcus granulosus	ras gtpase	0.0142	0.3331	0.3261
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0049	0.0731	0.1046
Echinococcus granulosus	L aminoadipate semialdehyde	0.0082	0.1647	0.1559
Onchocerca volvulus		0.0082	0.1647	1
Leishmania major	ribonuclease H1, putative	0.0027	0.0104	0.0253
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.1087	0.2654
Schistosoma mansoni	survival motor neuron protein	0.0049	0.0731	0.0931
Schistosoma mansoni	eukaryotic translation initiation factor 4e	0.0169	0.4097	0.5929
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0023	0	0.5
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.0082	0.1647	0.2574
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0033	0.0273	0.04
Echinococcus multilocularis	survival motor neuron protein 1	0.024	0.6099	0.6058
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0169	0.4097	1
Echinococcus multilocularis	expressed protein	0.0379	1	1
Toxoplasma gondii	ribonuclease HI protein	0.0027	0.0104	0.0253
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.1087	0.2654
Brugia malayi	hypothetical protein	0.024	0.6099	1
Schistosoma mansoni	cell polarity protein	0.0142	0.3331	0.4792
Schistosoma mansoni	hypothetical protein	0.0049	0.0731	0.0931
Echinococcus granulosus	survival motor neuron protein 1	0.024	0.6099	0.6058
Echinococcus multilocularis	eukaryotic translation initiation factor 4E	0.0169	0.4097	0.4035
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0169	0.4097	1
Trypanosoma brucei	Eukaryotic translation initiation factor 4E-1	0.0169	0.4097	0.5991
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0169	0.4097	1
Schistosoma mansoni	hypothetical protein	0.0267	0.6838	1
Trypanosoma brucei	ingi protein (ORF1)	0.0033	0.0273	0.04
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.1087	1
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.1087	0.146
Loa Loa (eye worm)	GTP-binding protein	0.0142	0.3331	0.3782
Leishmania major	eukaryotic translation initiation factor-like	0.0169	0.4097	1
Treponema pallidum	ribonuclease H (rnhA)	0.0027	0.0104	1
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0023	0	0.5
Brugia malayi	translation initiation factor 4E	0.0169	0.4097	0.666
Trypanosoma cruzi	Eukaryotic translation initiation factor 4E-1	0.0169	0.4097	1
Brugia malayi	GTP-binding protein, identical	0.0142	0.3331	0.5382
Onchocerca volvulus		0.0049	0.0731	0.4064
Echinococcus granulosus	eukaryotic translation initiation factor 4E	0.0169	0.4097	0.4035
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0169	0.4097	1
Trypanosoma brucei	ribonuclease H1	0.0027	0.0104	0.0152
Echinococcus multilocularis	L aminoadipate semialdehyde	0.0082	0.1647	0.1559
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.1087	1
Entamoeba histolytica	eukaryotic translation initiation factor 4E, putative	0.0169	0.4097	1
Giardia lamblia	Ribonuclease H	0.0027	0.0104	0.5
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0023	0	0.5
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.0082	0.1647	0.2292
Trypanosoma brucei	RNA helicase, putative	0.0267	0.6838	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.1087	0.0994
Brugia malayi	GTP-binding protein	0.0142	0.3331	0.5382
Schistosoma mansoni	cell polarity protein	0.0142	0.3331	0.4792
Trichomonas vaginalis	eukaryotic translation initiation factor 4E, putative	0.0169	0.4097	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 0.59 uM	Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT)	ChEMBL.	12086483
Activity (binding)	= 0.59 uM	Inhibitory activity against human immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT)	ChEMBL.	12086483
IC50 (binding)	= -6.4	Inhibitory concentration against Reverse transcriptase	ChEMBL.	15916427
IC50 (binding)	= 3.398	Inhibition of HIV1 reverse transcriptase	ChEMBL.	19054595
IC50 (binding)	= 6.4	Inhibition of HIV-1 reverse transcriptase	ChEMBL.	No reference
IC50 (binding)	= 0.4 uM	Inhibitory activity against HIV-1 reverse transcriptase	ChEMBL.	11384233
IC50 (binding)	= 0.4 uM	Inhibitory activity against HIV-1 reverse transcriptase	ChEMBL.	11384233
IC50 (functional)	= 0.59 uM	Antiviral activity against HIV-1 infected human MT-4 cells.	ChEMBL.	11384233
IC50 (functional)	> 200 uM	Cell culture cytotoxicity against MT-4 cells.	ChEMBL.	11384233
IC50 (functional)	> 200 uM	Cell culture cytotoxicity against MT-4 cells.	ChEMBL.	11384233
Log IC50 (functional)	= 3.23	Inhibition of HIV1 replication	ChEMBL.	18053727
Log IC50 (binding)	= 6.4	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: CHEMBL291532
PubChem: 483453

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 82188